1-bromo-3-methyl-5-nitrobenzene

• ChemBase ID: 89939
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: [N+](=O)(c1cc(cc(c1)C)Br)[O-]
• Canonical SMILES: Cc1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
• InChIKey: MWFDNXJPZUOTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methyl-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-methyl-5-nitrobenzene
• Synonyms: 1-BROMO-3-METHYL-5-NITROBENZENE; 3-Bromo-5-nitrotoluene; 1-Bromo-3-methyl-5-nitrobenzene 98%

Database IDs

• CAS Number: 52488-28-5
• MDL Number: MFCD06659815
• PubChem SID: 162076794
• PubChem CID: 104213

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: 16.913292 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84°C
• Boiling Point: 269-270°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95+%; 98%