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

• ChemBase ID: 6898
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1c(cc(c(c1)C(F)(F)F)F)Br
• Canonical SMILES: Brc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C7H3BrF4/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H
• InChIKey: OEPBVXQEVBURGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-2-fluorobenzotrifluoride; 3-Fluoro-4-(trifluoromethyl)bromobenzene; 1-Bromo-3-fluoro-4-(trifluoromethyl)benzene; 4-Bromo-2-fluorobenzotrifluoride; 4-bromo-2-fluoro-1-(trifluoromethyl)benzene; 4-溴-2-氟三氟甲苯

Database IDs

• CAS Number: 142808-15-9
• EC Number: None
• MDL Number: MFCD01075254
• PubChem SID: 160970205
• PubChem CID: 2782904

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.762549
• LogD (pH = 7.4): 3.762549
• Log P: 3.762549
• Molar Refractivity: 39.8709 cm^3
• Polarizability: 14.645059 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.031

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%