3-chloro-4-(difluoromethoxy)aniline hydrochloride

• ChemBase ID: 229634
• Molecular Formular: C7H7Cl2F2NO
• Molecular Mass: 230.0393864
• Monoisotopic Mass: 228.98727565
• SMILES: c1(c(cc(N)cc1)Cl)OC(F)F.Cl
• Canonical SMILES: FC(Oc1ccc(cc1Cl)N)F.Cl
• InChI: InChI=1S/C7H6ClF2NO.ClH/c8-5-3-4(11)1-2-6(5)12-7(9)10;/h1-3,7H,11H2;1H
• InChIKey: GSJYGXSDWZQIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39211-55-7; 115700-24-8
• MDL Number: MFCD08447168
• PubChem SID: 164285544
• PubChem CID: 13042226

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

Physical Property

• Melting Point: 27 - 29°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl