4-bromo-2-(difluoromethyl)-1-fluorobenzene

• ChemBase ID: 66011
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1(c(cc(cc1)Br)C(F)F)F
• Canonical SMILES: Brc1ccc(c(c1)C(F)F)F
• InChI: InChI=1S/C7H4BrF3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,7H
• InChIKey: YHQZVEGLXIBPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(difluoromethyl)-1-fluorobenzene
• IUPAC Traditional name: 4-bromo-2-(difluoromethyl)-1-fluorobenzene
• Synonyms: 3-(Difluoromethyl)-4-fluoro-1-bromobenzene; 4-Bromo-2-(difluoromethyl)-1-fluorobenzene 97+%; 4-Bromo-2-(difluoromethyl)-1-fluorobenzene; 4-Bromo-2-difluoromethyl-1-fluorobenzene

Database IDs

• CAS Number: 445303-69-5
• MDL Number: MFCD06411633
• PubChem SID: 162031750
• PubChem CID: 2761161

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2737885
• LogD (pH = 7.4): 3.2737885
• Log P: 3.2737885
• Molar Refractivity: 38.9812 cm^3
• Polarizability: 14.624163 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188°C
• Density: 1.633
• Refractive Index: 1.48

Safety Information

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

Product Information

• Purity: 97%