3,5-dichloro-4-(difluoromethoxy)aniline

• ChemBase ID: 260348
• Molecular Formular: C7H5Cl2F2NO
• Molecular Mass: 228.0235064
• Monoisotopic Mass: 226.97162559
• SMILES: c1(c(cc(cc1Cl)N)Cl)OC(F)F
• Canonical SMILES: FC(Oc1c(Cl)cc(cc1Cl)N)F
• InChI: InChI=1S/C7H5Cl2F2NO/c8-4-1-3(12)2-5(9)6(4)13-7(10)11/h1-2,7H,12H2
• InChIKey: JBLIDOJYHVLMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(difluoromethoxy)aniline
• IUPAC Traditional name: 3,5-dichloro-4-(difluoromethoxy)aniline
• Synonyms: 3,5-dichloro-4-(difluoromethoxy)aniline

Database IDs

• MDL Number: MFCD11647706
• PubChem SID: 164316258
• PubChem CID: 13629725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1195824
• LogD (pH = 7.4): 3.1214721
• Log P: 3.1214962
• Molar Refractivity: 46.8401 cm^3
• Polarizability: 17.56531 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.702

Product Information

• Purity: 95%