1-chloro-3-(trifluoromethoxy)benzene

• ChemBase ID: 11787
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1cc(cc(c1)Cl)OC(F)(F)F
• Canonical SMILES: Clc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
• InChIKey: OLDJEKBXICPMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-chloro-3-(trifluoromethoxy)benzene
• Synonyms: 3-(Trifluoromethoxy)chlorobenzene; 3-(Trifluoromethoxy)chlorobenzene 97%; 1-Chloro-3-(trifluoroMethoxy)benzene

Database IDs

• CAS Number: 772-49-6
• MDL Number: MFCD00276971
• PubChem SID: 160975094
• PubChem CID: 2777270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.008402
• LogD (pH = 7.4): 4.008402
• Log P: 4.008402
• Molar Refractivity: 33.9331 cm^3
• Polarizability: 14.287167 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-46°C/15mm; 44-46/15mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%