2-(bromomethyl)-1-chloro-3-(trifluoromethyl)benzene

• ChemBase ID: 97613
• Molecular Formular: C8H5BrClF3
• Molecular Mass: 273.4775096
• Monoisotopic Mass: 271.9215245
• SMILES: Clc1cccc(c1CBr)C(F)(F)F
• Canonical SMILES: BrCc1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C8H5BrClF3/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: FSQANOAIVKWIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-chloro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1-chloro-3-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-6-(trifluoromethyl)benzyl bromide; 2-(Bromomethyl)-3-chlorobenzotrifluoride; 2-(Bromomethyl)-1-chloro-3-(trifluoromethyl)benzene; 2-Chloro-6-(trifluoromethyl)benzyl bromide; 2-氯-6-(三氟甲基)苄溴

Database IDs

• CAS Number: 886500-26-1
• MDL Number: MFCD06660232
• PubChem SID: 162084209
• PubChem CID: 17750681

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.227876
• LogD (pH = 7.4): 4.227876
• Log P: 4.227876
• Molar Refractivity: 49.6869 cm^3
• Polarizability: 18.343836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5215

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• 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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%