Home Page Flashcards 3-Nitrochlorobenzene C6H4ClNO2 structure - Flashcards

3-Nitrochlorobenzene C6H4ClNO2 structure – Flashcards

Flashcard maker : Misty Porter

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):

Molecular Formula	C₆H₄ClNO₂
Average mass	157.555 Da
Density	1.4±0.1 g/cm³
Boiling Point	236.0±0.0 °C at 760 mmHg
Flash Point	103.3±0.0 °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:

46 °C TCI C0221

43-47 °C Alfa Aesar

43-47 °C Oxford University Chemical Safety Data (No longer updated) More details

43-46 °C Merck Millipore 2855, 818664

43 °C Jean-Claude Bradley Open Melting Point Dataset 14041

45 °C Jean-Claude Bradley Open Melting Point Dataset 249, 15009

46 °C Jean-Claude Bradley Open Melting Point Dataset 26744

43-47 °C Alfa Aesar B23423

43-47 °C (Literature) LabNetwork LN00223801

Experimental Boiling Point:

235-236 °C Alfa Aesar

236 °C Oxford University Chemical Safety Data (No longer updated) More details

235-236 °C Alfa Aesar B23423

236 °C (Literature) LabNetwork LN00223801

Experimental Flash Point:

124 °C Alfa Aesar

115 °C Oxford University Chemical Safety Data (No longer updated) More details

124 °C Alfa Aesar

124 °F (51.1111 °C)
Alfa Aesar B23423

218 °C LabNetwork LN00223801

Experimental Gravity:

1.34 g/mL Alfa Aesar B23423

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  46 °C TCI
  
  46 °C TCI C0221

Miscellaneous

Appearance:

Brown solid Novochemy
[NC-30639]

Moist tan or pale yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Incompatible with strong oxidizing agents, strong acids, strong reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 420 mg kg-1 , ORL-MUS LD50 380 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

20/21/36/37/39 Novochemy
[NC-30639]

21/22-33-51/53 Alfa Aesar B23423

28-36/37-61 Alfa Aesar B23423

36/37/38 Novochemy
[NC-30639]

6.1 Alfa Aesar B23423

DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B23423

GHS07; GHS09 Novochemy
[NC-30639]

H332; H403 Novochemy
[NC-30639]

H373-H302-H312-H411 Alfa Aesar B23423

P260-P280-P301+P312-P312-P363-P501a Alfa Aesar B23423

P332+P313; P305+P351+P338 Novochemy
[NC-30639]

R52/53 Novochemy
[NC-30639]

Safety glasses and gloves. Good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

Warning Alfa Aesar B23423

Warning Novochemy
[NC-30639]

Gas Chromatography

Retention Index (Kovats):

1256 (estimated with error: 89) NIST Spectra mainlib_229144, replib_220954, replib_291150

Retention Index (Lee):

210 (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: 121733; 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):

1179 (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: 121733; 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

1204.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 121733; 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

1225.3 (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: 121733; 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

1187 (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: 121733; 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

1224 (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: 121733; 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

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

Density:	1.4±0.1 g/cm³
Boiling Point:	236.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	45.4±3.0 kJ/mol
Flash Point:	103.3±0.0 °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:	2.64
ACD/LogD (pH 5.5):	2.50
ACD/BCF (pH 5.5):	46.59
ACD/KOC (pH 5.5):	544.23
ACD/LogD (pH 7.4):	2.50
ACD/BCF (pH 7.4):	46.59
ACD/KOC (pH 7.4):	544.23
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

Click to predict properties on the Chemicalize site

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3-Nitrochlorobenzene C6H4ClNO2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

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