1-(bromomethyl)-4-(difluoromethoxy)benzene

• ChemBase ID: 95065
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: O(c1ccc(cc1)CBr)C(F)F
• Canonical SMILES: BrCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H7BrF2O/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4,8H,5H2
• InChIKey: IFNMJBFIRKAQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-(difluoromethoxy)benzene
• Synonyms: 4-(Difluoromethoxy)benzyl bromide 98%; 4-(Difluoromethoxy)benzyl bromide; 4-(Difluoromethoxy)benzyl bromide; 1-Bromomethyl-4-difluoromethoxy-benzene; 4-(二氟甲氧基)苯甲基溴

Database IDs

• CAS Number: 3447-53-8
• MDL Number: MFCD00085007
• PubChem SID: 162081716
• PubChem CID: 2737001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5150702
• LogD (pH = 7.4): 3.5150702
• Log P: 3.5150702
• Molar Refractivity: 45.3805 cm^3
• Polarizability: 17.162962 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-66°C/0.3mm; 64-66°C/0.3mm
• Refractive Index: 1.5200

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%; 98%