1-bromo-2-(difluoromethoxy)benzene

• ChemBase ID: 9634
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: c1ccc(c(c1)Br)OC(F)F
• Canonical SMILES: FC(Oc1ccccc1Br)F
• InChI: InChI=1S/C7H5BrF2O/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,7H
• InChIKey: VHEICCMNYWNFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-(difluoromethoxy)benzene
• Synonyms: 2-Bromo-alpha,alpha-difluoroanisole; 2-Bromophenyl difluoromethyl ether; 1-Bromo-2-(difluoromethoxy)benzene; 2-(Difluoromethoxy)bromobenzene 97%; 2-(Difluoromethoxy)bromobenzene; 1-Bromo-2-(difluoromethoxy)benzene; 2-(Difluoromethoxy)bromobenzene; 1-Bromo-2-(difluoromethoxy)benzene; 1-溴-2-(二氟甲氧基)苯

Database IDs

• CAS Number: 175278-33-8
• MDL Number: MFCD00221468
• PubChem SID: 160972941
• PubChem CID: 2737004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5110855
• LogD (pH = 7.4): 3.5110855
• Log P: 3.5110855
• Molar Refractivity: 40.1529 cm^3
• Polarizability: 15.485593 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C/15mm; 85-87°C/15mm
• Flash Point: >110°C
• Density: 1.600
• Hydrophobicity(logP): 3.28

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 97+%