4-chloro-1-methyl-2-nitrobenzene

• ChemBase ID: 150692
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: Cc1ccc(cc1[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
• InChIKey: SQFLFRQWPBEDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-chloro-1-methyl-2-nitrobenzene
• Synonyms: 4-Chloro-2-nitrotoluene; 4-chloro-1-methyl-2-nitrobenzene; 2-Nitro-4-chlorotoluene; 4-Chloro-2-nitrotoluene; 4-氯-2-硝基甲苯

Database IDs

• CAS Number: 89-59-8
• EC Number: 201-921-2
• MDL Number: MFCD00007215
• Beilstein Number: 2046651
• PubChem SID: 24869628; 24846551; 162244853
• PubChem CID: 6975

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: 15.887748 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C; 34-38 °C(lit.); 34-38°C; 38 - 39°C
• Boiling Point: 239-240 °C/718 mmHg(lit.); 242°C
• Flash Point: 120 °C; 120°C(248°F); 248 °F
• Hydrophobicity(logP): 3.017

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: 3457; UN3457
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38-51/53; 36/37/38
• Safety Statements: 26-28-36/37-61; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H373-H411-H401
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3457 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 98%; 99%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: CH3C6H3(NO2)Cl

DETAILS

Sigma Aldrich - 101702

Packaging
100, 500 g in glass bottle