1-chloro-2-methyl-4-nitrobenzene

• ChemBase ID: 89873
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: Clc1c(cc(cc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
• InChIKey: BGDCQZFFNFXYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-methyl-4-nitrobenzene
• Synonyms: 1-chloro-2-methyl-4-nitrobenzene; 2-Chloro-5-nitrotoluene; 4-Chloro-3-methylnitrobenzene; 2-Chloro-5-nitrotoluene; 2-氯-5-硝基甲苯

Database IDs

• CAS Number: 13290-74-9
• EC Number: 236-306-8
• MDL Number: MFCD00041430
• Beilstein Number: 2044766
• PubChem SID: 162076728; 24855511
• PubChem CID: 83315

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: 15.890771 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C; 42-44°C; 42-44°C
• Boiling Point: 94-96°C/4mm; 94-96°C/4mm
• Hydrophobicity(logP): 3.097

Safety Information

• Storage Warning: Harmful/Toxic
• 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
• Safety Statements: 26-28-36/37-61
• 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+%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - 25625

Packaging
100 g in poly bottle