2-chloro-5-[1-(hydroxyimino)ethyl]aniline

• ChemBase ID: 81499
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: N(=C(\c1cc(c(cc1)Cl)N)/C)/O
• Canonical SMILES: O/N=C(/c1ccc(c(c1)N)Cl)\C
• InChI: InChI=1S/C8H9ClN2O/c1-5(11-12)6-2-3-7(9)8(10)4-6/h2-4,12H,10H2,1H3
• InChIKey: FKXPQQKYWYLPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[1-(hydroxyimino)ethyl]aniline
• IUPAC Traditional name: 2-chloro-5-[1-(hydroxyimino)ethyl]aniline
• Synonyms: 1-(3-amino-4-chlorophenyl)ethan-1-one oxime

Database IDs

• MDL Number: MFCD00121875
• PubChem SID: 162068618
• PubChem CID: 9582166

CALCULATED PROPERTIES

• Acid pKa: 8.232512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.314386
• LogD (pH = 7.4): 1.2561685
• Log P: 1.3154918
• Molar Refractivity: 49.7877 cm^3
• Polarizability: 18.446856 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true