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

• ChemBase ID: 6685
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: c1c(c(cc(c1)Br)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3O/c1-13-7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3
• InChIKey: XTFPWZDSCKENBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methoxy-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-methoxy-2-(trifluoromethyl)benzene
• Synonyms: 4-Methoxy-3-(trifluoromethyl)bromobenzene; 4-Bromo-2-(trifluoromethyl)anisole; 5-Bromo-2-methoxybenzotrifluoride; 1-Bromo-4-methoxy-3-(trifluoromethyl)benzene; 3-Bromo-6-methoxybenzotrifluoride; 4-Bromo-2-(trifluoromethyl)anisole; 4-溴-2-(三氟甲基)苯甲醚

Database IDs

• CAS Number: 1514-11-0
• EC Number: 000-000-0
• MDL Number: MFCD01631579
• Beilstein Number: 2525206
• PubChem SID: 160969992
• PubChem CID: 2775304

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: 17.206554 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/30mm; 120°C/30mm
• Refractive Index: 1.4980

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: 97%