1-chloro-2-(trifluoromethoxy)benzene

• ChemBase ID: 11786
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1ccc(c(c1)Cl)OC(F)(F)F
• Canonical SMILES: Clc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChIKey: NZRLCYJRHKUVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-chloro-2-(trifluoromethoxy)benzene
• Synonyms: 2-(Trifluoromethoxy)chlorobenzene

Database IDs

• CAS Number: 450-96-4
• MDL Number: MFCD03840206
• PubChem SID: 160975093
• PubChem CID: 2782782

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: 14.3042755 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%