1-chloro-4-(trifluoromethoxy)benzene

• ChemBase ID: 9188
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1c(ccc(c1)Cl)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• InChIKey: SELFZOLQRDPBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-chloro-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)chlorobenzene 98%; 4-(Trifluoromethoxy)chlorobenzene; 4-(Trifluoromethoxy)chlorobenzene; 1-Chloro-4-(trifluoromethoxy)benzene; 4-氯(三氟甲氧基)苯

Database IDs

• CAS Number: 461-81-4
• EC Number: 207-315-4
• MDL Number: MFCD00040953
• PubChem SID: 160972495
• PubChem CID: 2777273

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: 14.280955 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-143°C; 142-145°C
• Density: 1.367; 1.37
• Refractive Index: 1.436

Safety Information

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

Product Information

• Purity: 98%