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

• ChemBase ID: 99843
• Molecular Formular: C8H5Br2F3
• Molecular Mass: 317.9285096
• Monoisotopic Mass: 315.87100882
• SMILES: BrCc1c(ccc(c1)C(F)(F)F)Br
• Canonical SMILES: BrCc1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C8H5Br2F3/c9-4-5-3-6(8(11,12)13)1-2-7(5)10/h1-3H,4H2
• InChIKey: TXJHPBWTPBYLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-4-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-5-(trifluoromethyl)benzyl bromide; 2-Bromo-5-(trifluoromethyl)benzyl bromide; 1-Bromo-2-(bromomethyl)-4-(trifluoromethyl)benzene; 4-Bromo-3-(bromomethyl)benzotrifluoride; 2-Bromo-5-(trifluoromethyl)benzyl bromide 97+%; 2-溴-5-(三氟甲基)苄溴

Database IDs

• CAS Number: 886496-63-5; 875664-32-7
• EC Number: None
• MDL Number: MFCD04973762
• PubChem SID: 162086090
• PubChem CID: 2756249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3925843
• LogD (pH = 7.4): 4.3925843
• Log P: 4.3925843
• Molar Refractivity: 52.5049 cm^3
• Polarizability: 19.552362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.534; 1.5340

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%