1,2-dibromo-3-(trifluoromethyl)benzene

• ChemBase ID: 93164
• Molecular Formular: C7H3Br2F3
• Molecular Mass: 303.9019296
• Monoisotopic Mass: 301.85535876
• SMILES: FC(c1c(c(ccc1)Br)Br)(F)F
• Canonical SMILES: Brc1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C7H3Br2F3/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
• InChIKey: OZEVVXUSTAMOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-dibromo-3-(trifluoromethyl)benzene
• Synonyms: 1,2-Dibromo-3-(trifluoromethyl)benzene; 2,3-Dibromobenzotrifluoride

Database IDs

• CAS Number: 493038-92-9
• MDL Number: MFCD03093035
• PubChem SID: 162079849
• PubChem CID: 2778986

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3885994
• LogD (pH = 7.4): 4.3885994
• Log P: 4.3885994
• Molar Refractivity: 47.2773 cm^3
• Polarizability: 17.910355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive