2-chloro-1-methyl-3-nitrobenzene

• ChemBase ID: 69883
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])Cl)C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
• InChIKey: XTSGZXRUCAWXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-3-nitrobenzene
• IUPAC Traditional name: 2-chloro-1-methyl-3-nitrobenzene
• Synonyms: 2-Chloro-3-nitrotoluene; 2-Chloro-3-methylnitrobenzene; 2-Chloro-3-nitrotoluene 95%; 2-chloro-1-methyl-3-nitrobenzene; 2-Chloro-3-nitrotoluene; 2-氯-3-硝基甲苯

Database IDs

• CAS Number: 3970-40-9
• EC Number: 223-591-9
• MDL Number: MFCD00134653
• PubChem SID: 24892845; 162035608
• PubChem CID: 77591

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: 15.918576 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-21°C; 21 - 23°C; 21 °C(lit.)
• Boiling Point: 147 °C/25 mmHg(lit.); 147°C/25mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.298; 1.298 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)
• Hydrophobicity(logP): 2.897

Safety Information

• Storage Warning: Harmful/Toxic; IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2433
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2433 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3C6H3(NO2)Cl

DETAILS

Sigma Aldrich - C61984

Packaging
1, 5 g in glass bottle