4-chloro-3-(difluoromethoxy)aniline

• ChemBase ID: 248559
• Molecular Formular: C7H6ClF2NO
• Molecular Mass: 193.5784464
• Monoisotopic Mass: 193.01059794
• SMILES: c1(OC(F)F)cc(N)ccc1Cl
• Canonical SMILES: FC(Oc1cc(N)ccc1Cl)F
• InChI: InChI=1S/C7H6ClF2NO/c8-5-2-1-4(11)3-6(5)12-7(9)10/h1-3,7H,11H2
• InChIKey: SUVIQAGOOXDQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18392561
• PubChem SID: 164304469
• PubChem CID: 56993526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5165632
• LogD (pH = 7.4): 2.5174403
• Log P: 2.5174515
• Molar Refractivity: 42.0353 cm^3
• Polarizability: 15.535651 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%