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

• ChemBase ID: 148850
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccc2c(c1)C/C(=N/O)/C2
• Canonical SMILES: O/N=C/1\Cc2c(C1)cccc2
• InChI: InChI=1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2
• InChIKey: UJLFLOAXKVGYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3349-63-1
• EC Number: 222-105-2
• MDL Number: MFCD00014276
• PubChem SID: 24866005; 162243023
• PubChem CID: 76875

CALCULATED PROPERTIES

• Acid pKa: 11.240063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8111144
• LogD (pH = 7.4): 1.8111299
• Log P: 1.8111935
• Molar Refractivity: 43.4023 cm^3
• Polarizability: 16.538015 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °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: 96%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 415472

Packaging
25 g in poly bottle