1-bromo-2-chloro-4-(trifluoromethyl)benzene

• ChemBase ID: 61798
• Molecular Formular: C7H3BrClF3
• Molecular Mass: 259.4509296
• Monoisotopic Mass: 257.90587444
• SMILES: C(c1cc(c(cc1)Br)Cl)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3BrClF3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
• InChIKey: RVTIHGGJJMXISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-2-chloro-4-(trifluoromethyl)benzene; 1-Bromo-2-chloro-4-trifluoromethylbenzene; 4-Bromo-3-chlorobenzotrifluoride

Database IDs

• CAS Number: 402-04-0
• MDL Number: MFCD00673985
• PubChem SID: 162027537
• PubChem CID: 14273266

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2238917
• LogD (pH = 7.4): 4.2238917
• Log P: 4.2238917
• Molar Refractivity: 44.4593 cm^3
• Polarizability: 16.688402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%