2-bromo-1-(difluoromethyl)-3-nitrobenzene

• ChemBase ID: 245180
• Molecular Formular: C7H4BrF2NO2
• Molecular Mass: 252.0129664
• Monoisotopic Mass: 250.93934681
• SMILES: [N+](=O)(c1c(c(C(F)F)ccc1)Br)[O-]
• Canonical SMILES: FC(c1cccc(c1Br)[N+](=O)[O-])F
• InChI: InChI=1S/C7H4BrF2NO2/c8-6-4(7(9)10)2-1-3-5(6)11(12)13/h1-3,7H
• InChIKey: MNOYLLVCOXRPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(difluoromethyl)-3-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-(difluoromethyl)-3-nitrobenzene
• Synonyms: 2-bromo-1-(difluoromethyl)-3-nitrobenzene

Database IDs

• MDL Number: MFCD18391135
• PubChem SID: 164301090
• PubChem CID: 71757660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0710707
• LogD (pH = 7.4): 3.0710707
• Log P: 3.0710707
• Molar Refractivity: 46.0895 cm^3
• Polarizability: 16.864985 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%