3-chloro-4-(difluoromethoxy)aniline

• ChemBase ID: 26212
• Molecular Formular: C7H6ClF2NO
• Molecular Mass: 193.5784464
• Monoisotopic Mass: 193.01059794
• SMILES: c1(c(cc(N)cc1)Cl)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1Cl)N)F
• InChI: InChI=1S/C7H6ClF2NO/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2
• InChIKey: SECIIRUYYUOYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(difluoromethoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(difluoromethoxy)aniline
• Synonyms: 3-Chloro-4-(difluoromethoxy)aniline

Database IDs

• CAS Number: 39211-55-7
• MDL Number: MFCD02724558
• PubChem SID: 160989519
• PubChem CID: 2064153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5098984
• LogD (pH = 7.4): 2.5173557
• Log P: 2.5174515
• Molar Refractivity: 42.0353 cm^3
• Polarizability: 15.545971 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false