2-(hydroxyimino)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 139527
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc2c(c1)C/C(=N/O)/C2=O
• Canonical SMILES: O/N=C\1/Cc2c(C1=O)cccc2
• InChI: InChI=1S/C9H7NO2/c11-9-7-4-2-1-3-6(7)5-8(9)10-12/h1-4,12H,5H2
• InChIKey: CWEXMSPEUDRDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxyimino)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(hydroxyimino)-3H-inden-1-one
• Synonyms: 2-Oximino-1-indanone; 1,2-Indandione-2-oxime; 1,2-铟烷二酮-2-肟; 1,2-茚满二酮-2-肟

Database IDs

• CAS Number: 15028-10-1
• MDL Number: MFCD00082993
• PubChem SID: 162233775; 24881586
• PubChem CID: 6399489

CALCULATED PROPERTIES

• Acid pKa: 9.708614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.69066
• LogD (pH = 7.4): 1.6885672
• Log P: 1.6906868
• Molar Refractivity: 44.2924 cm^3
• Polarizability: 16.595366 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 209 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 595462

Packaging
1 g in glass bottle