2-bromo-1-methyl-3-nitrobenzene

• ChemBase ID: 66694
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])Br)C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Br)C
• InChI: InChI=1S/C7H6BrNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
• InChIKey: GCAAVRIWNMTOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-3-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-methyl-3-nitrobenzene
• Synonyms: 2-Bromo-3-nitrotoluene; 2-Bromo-3-nitrotoluene; 2-Bromo-3-methylnitrobenzene; 2-Bromo-1-methyl-3-nitrobenzene; 2-溴-3-硝基甲苯

Database IDs

• CAS Number: 41085-43-2
• MDL Number: MFCD00134555
• PubChem SID: 24863837; 162032431
• PubChem CID: 231828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.195404
• LogD (pH = 7.4): 3.195404
• Log P: 3.195404
• Molar Refractivity: 45.0425 cm^3
• Polarizability: 16.920815 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-41 °C(lit.); 38-41°C
• Boiling Point: 135-136 °C/8 mmHg(lit.); 135-136°C/8mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 0.803; 0.803 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3C6H3(NO2)Br

DETAILS

Sigma Aldrich - 381799

Packaging
5 g in glass bottle