1-chloro-2-methyl-3-nitrobenzene

• ChemBase ID: 89773
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: Clc1c(c(ccc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
• InChIKey: XCSNRORTQRKCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-methyl-3-nitrobenzene
• Synonyms: 2-Chloro-6-nitrotoluene; 2-Chloro-6-nitrotoluene; 2-Chloro-6-nitrotoluene 98+%; 1-chloro-2-methyl-3-nitrobenzene; 2-氯-6-硝基甲苯

Database IDs

• CAS Number: 83-42-1
• EC Number: 201-475-9
• MDL Number: MFCD00007205
• Beilstein Number: 1239924
• PubChem SID: 24846550; 162076629; 24855517
• PubChem CID: 6740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0306962
• LogD (pH = 7.4): 3.0306962
• Log P: 3.0306962
• Molar Refractivity: 42.2245 cm^3
• Polarizability: 15.890361 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C; 34-36 °C(lit.); 34-36°C; 34-38°C; 36-37 °C
• Boiling Point: 238 °C(lit.); 238°C; 238°C
• Flash Point: 125 °C; 125°C; 125°C(257°F); 257 °F
• Hydrophobicity(logP): 3.017

Safety Information

• Storage Warning: Irritant
• RTECS: XS9130000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3457; UN3457
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38-51/53; 22-52/53
• Safety Statements: 26-28-36/37-61; 61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H315-H319-H373-H411-H401
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3457 6.1/PG 3

Product Information

• Purity: ≥99.0% (GC); 95%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)Cl

DETAILS

Sigma Aldrich - 101699

Packaging
50, 250 g in glass bottle