4-(bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene

• ChemBase ID: 71020
• Molecular Formular: C8H5BrClF3O
• Molecular Mass: 289.4769096
• Monoisotopic Mass: 287.91643912
• SMILES: c1(c(cc(cc1)CBr)OC(F)(F)F)Cl
• Canonical SMILES: BrCc1ccc(c(c1)OC(F)(F)F)Cl
• InChI: InChI=1S/C8H5BrClF3O/c9-4-5-1-2-6(10)7(3-5)14-8(11,12)13/h1-3H,4H2
• InChIKey: LAZINNAFCZCHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-(bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene
• Synonyms: 4-(Bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene; 4-Chloro-3-(trifluoromethoxy)benzyl bromide; 4-氯-3-三氟甲氧基溴苄

Database IDs

• CAS Number: 886500-93-2
• MDL Number: MFCD06660249
• PubChem SID: 162036726
• PubChem CID: 17750697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7811394
• LogD (pH = 7.4): 4.7811394
• Log P: 4.7811394
• Molar Refractivity: 46.7835 cm^3
• Polarizability: 19.174303 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• 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: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%