1-[(hydroxyimino)methyl]naphthalen-2-ol

• ChemBase ID: 157513
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1ccc2c(c1)ccc(c2/C=N/O)O
• Canonical SMILES: O/N=C/c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C11H9NO2/c13-11-6-5-8-3-1-2-4-9(8)10(11)7-12-14/h1-7,13-14H
• InChIKey: VPTYRUGUZUYAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(hydroxyimino)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(hydroxyimino)methyl]naphthalen-2-ol
• Synonyms: 2-Hydroxy-1-naphthaldehyde oxime

Database IDs

• CAS Number: 7470-09-9
• MDL Number: MFCD02671761
• Beilstein Number: 2328933
• PubChem SID: 162251650
• PubChem CID: 5406179

CALCULATED PROPERTIES

• Acid pKa: 7.515112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3767176
• LogD (pH = 7.4): 2.1346831
• Log P: 2.3811393
• Molar Refractivity: 54.8948 cm^3
• Polarizability: 21.705236 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

Sigma Aldrich - 97024

General description
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