1-bromo-3-methyl-2-nitrobenzene

• ChemBase ID: 140655
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: Cc1cccc(c1[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1Br
• InChI: InChI=1S/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
• InChIKey: XDKMDDOCVPNVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52414-97-8
• MDL Number: MFCD02673631
• PubChem SID: 24878846; 162234896
• PubChem CID: 142929

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: 46.0467 cm^3
• Polarizability: 16.921114 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-29 °C(lit.)
• Density: 1.612 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(NO2)Br

DETAILS

Sigma Aldrich - 545732

Packaging
5, 25 g in glass bottle