1-bromo-3-(bromomethyl)-5-(trifluoromethoxy)benzene

• ChemBase ID: 97099
• Molecular Formular: C8H5Br2F3O
• Molecular Mass: 333.9279096
• Monoisotopic Mass: 331.86592344
• SMILES: BrCc1cc(cc(c1)Br)OC(F)(F)F
• Canonical SMILES: BrCc1cc(cc(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H5Br2F3O/c9-4-5-1-6(10)3-7(2-5)14-8(11,12)13/h1-3H,4H2
• InChIKey: QYRNFJCHQHPVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(bromomethyl)-5-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-3-(bromomethyl)-5-(trifluoromethoxy)benzene
• Synonyms: 3-Bromo-5-(trifluoromethoxy)benzyl bromide, JRD; 3-Bromo-5-(trifluoromethoxy)benzyl bromide; 3-溴-5-(三氟甲氧基)苄溴, JRD

Database IDs

• MDL Number: MFCD11035864
• PubChem SID: 162104352
• PubChem CID: 26985713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9458475
• LogD (pH = 7.4): 4.9458475
• Log P: 4.9458475
• Molar Refractivity: 49.6015 cm^3
• Polarizability: 20.37504 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/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%