1-(chloromethyl)-4-(trifluoromethoxy)benzene

• ChemBase ID: 9207
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: c1c(ccc(c1)CCl)OC(F)(F)F
• Canonical SMILES: ClCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
• InChIKey: LBMKFQMJURUPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)benzyl chloride 97%; 4-(Trifluoromethoxy)benzyl chloride; 4-(Trifluoromethoxy)benzyl chloride; 1-(chloromethyl)-4-(trifluoromethoxy)benzene; 4-(三氟甲氧基)苄氯

Database IDs

• CAS Number: 65796-00-1
• MDL Number: MFCD00052326
• PubChem SID: 160972514
• PubChem CID: 2777261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9915996
• LogD (pH = 7.4): 3.9915996
• Log P: 3.9915996
• Molar Refractivity: 38.9952 cm^3
• Polarizability: 16.016466 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83°C/15mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• 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: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%