7-nitro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 92996
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=C1c2cc(ccc2CCC1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2
• InChIKey: GWAQYWSNCVEJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-nitro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-Nitro-1-tetralone; 3,4-Dihydro-7-nitronaphthalen-1(2H)-one 97%; 7-Nitro-1-tetralone; 7-硝基四氢萘酮

Database IDs

• CAS Number: 40353-34-2
• EC Number: 254-887-6
• MDL Number: MFCD00019661
• Beilstein Number: 1570515
• PubChem SID: 162079694
• PubChem CID: 38445

CALCULATED PROPERTIES

• Acid pKa: 16.159487
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.221109
• LogD (pH = 7.4): 2.221109
• Log P: 2.221109
• Molar Refractivity: 50.6472 cm^3
• Polarizability: 18.9062 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108°C; 95-98°C

Safety Information

• Storage Warning: Irritant
• RTECS: QK5025000
• TSCA Listed: 否

Product Information

• Purity: 97%