5-bromo-1,3-difluoro-2-methylbenzene

• ChemBase ID: 93757
• Molecular Formular: C7H5BrF2
• Molecular Mass: 207.0154064
• Monoisotopic Mass: 205.9542686
• SMILES: Brc1cc(c(c(c1)F)C)F
• Canonical SMILES: Brc1cc(F)c(c(c1)F)C
• InChI: InChI=1S/C7H5BrF2/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3
• InChIKey: NGINOAWMGMGBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-difluoro-2-methylbenzene
• IUPAC Traditional name: 5-bromo-1,3-difluoro-2-methylbenzene
• Synonyms: 5-Bromo-1,3-difluoro-2-methylbenzene; 4-Bromo-2,6-difluorotoluene

Database IDs

• CAS Number: 179617-08-4
• MDL Number: MFCD07368697
• PubChem SID: 162080423
• PubChem CID: 2783215

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5408237
• LogD (pH = 7.4): 3.5408237
• Log P: 3.5408237
• Molar Refractivity: 39.1548 cm^3
• Polarizability: 14.56875 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant