N-(2,3-dihydro-1H-inden-1-ylidene)hydroxylamine

• ChemBase ID: 149881
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccc2c(c1)CC/C/2=N/O
• Canonical SMILES: O/N=C\1/CCc2c1cccc2
• InChI: InChI=1S/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,11H,5-6H2
• InChIKey: ATEGUFMEFAGONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-ylidene)hydroxylamine
• IUPAC Traditional name: N-(2,3-dihydroinden-1-ylidene)hydroxylamine
• Synonyms: 1-Indanone oxime; 1-茚酮肟

Database IDs

• CAS Number: 3349-60-8
• MDL Number: MFCD00082974
• PubChem SID: 24864089; 162244043
• PubChem CID: 5383710

CALCULATED PROPERTIES

• Acid pKa: 8.736473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8455065
• LogD (pH = 7.4): 1.8265508
• Log P: 1.8460358
• Molar Refractivity: 43.5474 cm^3
• Polarizability: 16.45023 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-150 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 386413

Packaging
5 g in glass bottle