1,3-dibromo-5-(trifluoromethyl)benzene

• ChemBase ID: 98091
• Molecular Formular: C7H3Br2F3
• Molecular Mass: 303.9019296
• Monoisotopic Mass: 301.85535876
• SMILES: FC(c1cc(cc(c1)Br)Br)(F)F
• Canonical SMILES: FC(c1cc(Br)cc(c1)Br)(F)F
• InChI: InChI=1S/C7H3Br2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
• InChIKey: OFNXSUANJLHGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dibromo-5-(trifluoromethyl)benzene
• Synonyms: 1,3-Dibromo-5-(trifluoromethyl)benzene; 3,5-Dibromobenzotrifluoride

Database IDs

• CAS Number: 401-84-3
• PubChem SID: 162084556
• PubChem CID: 2063489

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: 17.904406 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive