2-bromo-1-methoxy-4-(trifluoromethyl)benzene

• ChemBase ID: 94244
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: FC(c1cc(c(cc1)OC)Br)(F)F
• Canonical SMILES: COc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-13-7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1H3
• InChIKey: OWUAHASLKZBQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methoxy-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-methoxy-4-(trifluoromethyl)benzene
• Synonyms: 3-Bromo-4-methoxybenzotrifluoride; 2-Bromo-1-methoxy-4-(trifluoromethyl)benzene; 2-Bromo-4-(trifluoromethyl)anisole; 2-Bromo-4-(trifluoromethyl)anisole; 3-Bromo-4-methoxybenzotrifluoride; 2-溴-4-(三氟甲基)苯甲醚

Database IDs

• CAS Number: 402-10-8
• MDL Number: MFCD03789249
• PubChem SID: 162080899
• PubChem CID: 2757033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4621756
• LogD (pH = 7.4): 3.4621756
• Log P: 3.4621756
• Molar Refractivity: 46.1177 cm^3
• Polarizability: 17.2123 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4960

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%; 98%