CAS 53148-13-3 Methyl 4-(hydroxyiminomethyl)benzoate (HCID 6804457)

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Basic information

CAS: 53148-13-3
Standard SMILES: COC(=O)c1ccc(C=NO)cc1
InChIKey: VVHXCSFDEMZQFY-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: Methyl 4-(hydroxyiminomethyl)benzoate
IUPAC: methyl 4-(hydroxyiminomethyl)benzoate
English name: 4-(Hydroxyimino-methyl)-benzoic acid methyl ester
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

methyl 4-(hydroxyiminomethyl)benzoate53148-13-3DTXSID80425494RefChem:355460DTXCID50376328SCHEMBL738324VVHXCSFDEMZQFY-UHFFFAOYSA-N4-methoxycarbonylbenzaldehyde oxime4-methoxycarbonyl-benzaldehyde oximeTGA69941BENZOIC ACID, 4-[(HYDROXYIMINO)METHYL]-, METHYL ESTER, (Z)-AKOS017263834

Show more names

(E)-methyl 4-((hydroxyimino)methyl)benzoateMethyl4-[(1E)-(hydroxyimino)methyl]benzoate4-(Hydroxyimino-methyl)-benzoic acid methyl ester4-(-Hydroxy Imino Methyl)Benzoic Acid Methyl E CustomBenzoic acid, 4-[(hydroxyimino)methyl]-, methyl ester

87829-02-5DA-051604-(hydroxyiminomethyl)benzoic acid methyl ester4-(hydroxyiminomethyl) benzoic acid methyl ester

Database identifiers

CAS: 53148-13-3
PubChem CID: 6804457
DTXSID: DTXSID80425494

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 195

Physicochemical properties

Melting point: 119 · 119-122 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
Boiling point: 289.4 · 289.4±23.0 °C(Predicted)
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
pka: 10.29 · 10.29±0.10(Predicted)