6-methoxy-7-nitro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 142000
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: COc1ccc2c(c1[N+](=O)[O-])C(=O)CC2
• Canonical SMILES: COc1ccc2c(c1[N+](=O)[O-])C(=O)CC2
• InChI: InChI=1S/C10H9NO4/c1-15-8-5-3-6-2-4-7(12)9(6)10(8)11(13)14/h3,5H,2,4H2,1H3
• InChIKey: VJEWECISSPCJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-7-nitro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-methoxy-7-nitro-2,3-dihydroinden-1-one
• Synonyms: 6-Methoxy-7-nitro-1-indanone; 6-甲氧基-7-硝基-1-茚酮

Database IDs

• CAS Number: 196597-96-3
• MDL Number: MFCD06008300
• PubChem SID: 24882658; 162236232
• PubChem CID: 11790408

CALCULATED PROPERTIES

• Acid pKa: 14.730682
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.618869
• LogD (pH = 7.4): 1.618869
• Log P: 1.618869
• Molar Refractivity: 53.5136 cm^3
• Polarizability: 19.635984 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9NO4

DETAILS

Sigma Aldrich - 640670

Packaging
1, 5 g in glass bottle