1-(3-nitrophenyl)butan-1-one

• ChemBase ID: 232288
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: [N+](=O)(c1cc(C(=O)CCC)ccc1)[O-]
• Canonical SMILES: CCCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4H2,1H3
• InChIKey: HJLRYDBRORTQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)butan-1-one
• IUPAC Traditional name: 1-(3-nitrophenyl)butan-1-one
• Synonyms: 1-(3-Nitro-phenyl)-butan-1-one

Database IDs

• CAS Number: 50766-86-4
• MDL Number: MFCD00024523
• PubChem SID: 164288198
• PubChem CID: 142747

CALCULATED PROPERTIES

• Acid pKa: 16.9447
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.615982
• LogD (pH = 7.4): 2.615982
• Log P: 2.615982
• Molar Refractivity: 53.0134 cm^3
• Polarizability: 19.62423 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%