1-(chloromethyl)-2-(trifluoromethoxy)benzene

• ChemBase ID: 34645
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: C(Oc1c(CCl)cccc1)(F)(F)F
• Canonical SMILES: ClCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2
• InChIKey: ZGXDTWNEZOBSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(chloromethyl)-2-(trifluoromethoxy)benzene
• Synonyms: 1-(Chloromethyl)-2-(trifluoromethoxy)benzene; 2-(Trifluoromethoxy)benzyl chloride 98%; 2-(Trifluoromethoxy)benzyl chloride; 2-(三氟甲氧基)苄氯

Database IDs

• CAS Number: 116827-40-8
• MDL Number: MFCD00221456
• PubChem SID: 160997952
• PubChem CID: 4656677

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: 16.016697 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C/15mm

Safety Information

• Storage Warning: Corrosive; IRRITANT
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%