Home Page Flashcards 4-Chloronitrobenzene C6H4ClNO2 structure - Flashcards

4-Chloronitrobenzene C6H4ClNO2 structure – Flashcards

Flashcard maker : Daniel Hardy

Molecular Formula	C₆H₄ClNO₂
Average mass	157.555 Da
Density	1.4±0.1 g/cm³
Boiling Point	242.0±0.0 °C at 760 mmHg
Flash Point	94.5±19.8 °C
Molar Refractivity	37.7±0.3 cm³
Polarizability	14.9±0.5 10^-24cm³
Surface Tension	48.4±3.0 dyne/cm
Molar Volume	113.2±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

84 °C TCI C0222

82-86 °C Alfa Aesar

83.6 °C Oxford University Chemical Safety Data (No longer updated) More details

84 °C Jean-Claude Bradley Open Melting Point Dataset 244, 14045

83.6 °C Jean-Claude Bradley Open Melting Point Dataset 15013

83.5 °C Jean-Claude Bradley Open Melting Point Dataset 26751, 27671, 27672

82-86 °C Alfa Aesar A15396

80-83 °C SynQuest 68488, 4654-5-W1

80-83 °C Oakwood
[240926]

80-83 °C LabNetwork LN00222132

Experimental Boiling Point:

238-242 °C Alfa Aesar

468 F (242.2222 °C)
NIOSH CZ1050000

242 °C Oxford University Chemical Safety Data (No longer updated) More details

238-242 °C Alfa Aesar A15396

242 °C SynQuest 68488, 4654-5-W1

242 °C Oakwood
[240926]

242 °C LabNetwork LN00222132

Experimental Ionization Potent:

9.96 Ev NIOSH CZ1050000
Experimental LogP:

2.6 Vitas-M STL163961

Experimental Flash Point:

127 °C Alfa Aesar

261 F (127.2222 °C)
NIOSH CZ1050000

110 °C Oxford University Chemical Safety Data (No longer updated) More details

127 °C Alfa Aesar

127 °F (52.7778 °C)
Alfa Aesar A15396

110 °C SynQuest 68488, 4654-5-W1

124 °C Oakwood
[240926]

230 °C LabNetwork LN00222132

Experimental Gravity:

1.515 g/mL Alfa Aesar A15396

1.298 g/mL SynQuest 4654-5-W1

1.298 g/mL Oakwood
[240926]

1.298 g/mL Fluorochem

1.298 g/l Fluorochem 240926
Experimental Solubility:

Slight NIOSH CZ1050000

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  84 °C TCI
  
  84 °C TCI C0222

Miscellaneous

Appearance:

light yellow crystals Oxford University Chemical Safety Data (No longer updated) More details

Yellow, crystalline solid with a sweet odor. NIOSH CZ1050000

Stability:

Stable. Combustible. Incompatible with strong oxidizing agents, hydroxides.Reacts violently with sodium methoxide in methanol. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 420 mg kg-1, IPR-RAT LD50 420 mg kg-1, SKN-RAT LD50 16000 mg kg-1, ORL-MUS LD50 650 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

1/2-28-36/37-45-61 Alfa Aesar A15396

23/24/25-40-48/20/21/22-68-51/53 Alfa Aesar A15396

28-36/37-45-61 Alfa Aesar A15396

6.1 Alfa Aesar A15396

Danger Alfa Aesar A15396

DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15396

H301-H311-H331-H341-H351-H373-H411 Alfa Aesar A15396

Handle as a possible carcinogen. Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A15396

T,N Abblis Chemicals AB1002242

Toxic/Carcinogenic/Mutagenic SynQuest 4654-5-W1, 68488

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH CZ1050000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH CZ1050000

Symptoms:

Anoxia; unpleasant taste; anemia; methemoglobinemia; in animals: hematuria (blood in the urine); spleen, kidney, bone marrow changes; reproductive effects; [potential occupational carcinogen] NIOSH CZ1050000

Target Organs:

Blood, liver, kidneys, cardiovascular system, spleen, bone marrow, reproductive system Cancer Site [in animals: vascular & liver tumors] NIOSH CZ1050000
Incompatibility:

Strong oxidizers, alkalis NIOSH CZ1050000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH CZ1050000
Exposure Limits:

NIOSH REL : Ca See Appendix A [skin] OSHA PEL : TWA 1 mg/m 3 [skin] NIOSH CZ1050000

Gas Chromatography

Retention Index (Kovats):

1256 (estimated with error: 89) NIST Spectra mainlib_229516, replib_98672, replib_220946

Retention Index (Lee):

212 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 100005; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1229.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 100005; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

1187 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 100005; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Vezzani, S.; Moretti, P.; Castello, G., Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times, J. Chromatogr. A, 677, 1994, 331-343.) NIST Spectra nist ri

1189 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 100005; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1221.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 100005; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

1235 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 100005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri

1233.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 – 200 0C at 3 deg/min; 200 0C for 2 min; 200 – 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 100005; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

1993.5 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 100005; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.4±0.1 g/cm³
Boiling Point:	242.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	46.0±3.0 kJ/mol
Flash Point:	94.5±19.8 °C
Index of Refraction:	1.580
Molar Refractivity:	37.7±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.60
ACD/LogD (pH 5.5):	2.49
ACD/BCF (pH 5.5):	45.95
ACD/KOC (pH 5.5):	538.84
ACD/LogD (pH 7.4):	2.49
ACD/BCF (pH 7.4):	45.95
ACD/KOC (pH 7.4):	538.84
Polar Surface Area:	46 Å²
Polarizability:	14.9±0.5 10^-24cm³
Surface Tension:	48.4±3.0 dyne/cm
Molar Volume:	113.2±3.0 cm³

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4-Chloronitrobenzene C6H4ClNO2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Ionization Potent:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

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