(E)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine

• ChemBase ID: 233819
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: n1c(oc2c1cc(cc2)Cl)/C=N/O
• Canonical SMILES: O/N=C/c1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-5-1-2-7-6(3-5)11-8(13-7)4-10-12/h1-4,12H/b10-4+
• InChIKey: WZEYFHXRDKABGA-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine
• Synonyms: 5-chloro-1,3-benzoxazole-2-carbaldehyde oxime

Database IDs

• CAS Number: 27412-06-2
• MDL Number: MFCD05263195
• PubChem SID: 164289729
• PubChem CID: 16226685

CALCULATED PROPERTIES

• Acid pKa: 5.187126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8285682
• LogD (pH = 7.4): 0.32218176
• Log P: 2.31213
• Molar Refractivity: 47.3976 cm^3
• Polarizability: 18.982676 Å^3
• Polar Surface Area: 58.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%