2-(bromomethyl)-4-fluoro-1-(trifluoromethoxy)benzene

• ChemBase ID: 180207
• Molecular Formular: C8H5BrF4O
• Molecular Mass: 273.0223128
• Monoisotopic Mass: 271.94598966
• SMILES: C(Oc1c(cc(cc1)F)CBr)(F)(F)F
• Canonical SMILES: BrCc1cc(F)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H5BrF4O/c9-4-5-3-6(10)1-2-7(5)14-8(11,12)13/h1-3H,4H2
• InChIKey: VUUGICQPCOWAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-fluoro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-(bromomethyl)-4-fluoro-1-(trifluoromethoxy)benzene
• Synonyms: 2-(trifluoromethoxy)-5-fluorobenzyl bromide; 5-Fluoro-2-(trifluoromethoxy)benzyl bromide; 5-氟-2-(三氟甲氧基)苄溴, JRD

Database IDs

• CAS Number: 1092460-88-2
• MDL Number: MFCD11519337
• PubChem SID: 164236117
• PubChem CID: 53421164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3197966
• LogD (pH = 7.4): 4.3197966
• Log P: 4.3197966
• Molar Refractivity: 42.1951 cm^3
• Polarizability: 17.116678 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4660

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 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%