1-(bromomethyl)-2-(trifluoromethoxy)benzene

• ChemBase ID: 9170
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: c1ccc(c(c1)CBr)OC(F)(F)F
• Canonical SMILES: BrCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2
• InChIKey: TUNSVUOTVLWNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-2-(trifluoromethoxy)benzene
• Synonyms: 2-(Trifluoromethoxy)benzyl bromide; alpha-Bromo-2-(trifluoromethoxy)toluene; 2-(Trifluoromethoxy)benzyl bromide; 2-(Trifluoromethoxy)benzyl bromide 97%; 2-(三氟甲氧基)苄基溴

Database IDs

• CAS Number: 198649-68-2
• EC Number: 000-000-0
• MDL Number: MFCD00236321
• PubChem SID: 160972477
• PubChem CID: 2777254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.177095
• LogD (pH = 7.4): 4.177095
• Log P: 4.177095
• Molar Refractivity: 41.9787 cm^3
• Polarizability: 17.139442 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 92°C
• Density: 1.583; 1.598
• Refractive Index: 1.4812

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%