1-bromo-3-(difluoromethoxy)benzene

• ChemBase ID: 9625
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: c1cc(cc(c1)Br)OC(F)F
• Canonical SMILES: FC(Oc1cccc(c1)Br)F
• InChI: InChI=1S/C7H5BrF2O/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,7H
• InChIKey: NWBDGKNKAFGQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-3-(difluoromethoxy)benzene
• Synonyms: 1-bromo-3-difluoromethoxybenzene; 3-(Difluoromethoxy)bromobenzene; 1-Bromo-3-(difluoromethoxy)benzene; 1-Bromo-3-(difluoromethoxy)benzene; 3-(Difluoromethoxy)bromobenzene 98%; 3-(Difluoromethoxy)bromobenzene; 1-BroMo-3-(difluoroMethoxy)benzene; 1-溴-3-(二氟甲氧基)苯

Database IDs

• CAS Number: 262587-05-3
• MDL Number: MFCD00236233
• PubChem SID: 160972932; 24879330
• PubChem CID: 2737006

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: 15.479304 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196-197 °C(lit.); 196-197°C
• Density: 1.585; 1.585 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 97+%
• Linear Formula: BrC6H4OCHF2

DETAILS

Sigma Aldrich - 553433

Packaging
1 g in glass bottle