1-bromo-3-chloro-5-(difluoromethyl)benzene

• ChemBase ID: 61810
• Molecular Formular: C7H4BrClF2
• Molecular Mass: 241.4604664
• Monoisotopic Mass: 239.91529625
• SMILES: c1(cc(cc(c1)C(F)F)Cl)Br
• Canonical SMILES: Clc1cc(Br)cc(c1)C(F)F
• InChI: InChI=1S/C7H4BrClF2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,7H
• InChIKey: XMJIWSRAQNODED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-5-(difluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-chloro-5-(difluoromethyl)benzene
• Synonyms: 1-Bromo-3-chloro-5-(difluoromethyl)benzene

Database IDs

• MDL Number: MFCD18391082
• PubChem SID: 162027549
• PubChem CID: 56587767

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.735131
• LogD (pH = 7.4): 3.735131
• Log P: 3.735131
• Molar Refractivity: 43.5696 cm^3
• Polarizability: 16.687574 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%