1-(3-nitrophenyl)propan-1-one

• ChemBase ID: 75329
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: [N+](=O)(c1cccc(c1)C(=O)CC)[O-]
• Canonical SMILES: CCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
• InChIKey: VSPOTMOYDHRALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-nitrophenyl)propan-1-one
• Synonyms: 3-Nitropropiophenone; 1-(3-nitrophenyl)propan-1-one; (3′-Nitropropiophenone); 3'-Nitropropiophenone; 3-硝基苯丙酮; 3'-硝基苯丙酮

Database IDs

• CAS Number: 17408-16-1
• EC Number: 241-435-8
• MDL Number: MFCD00051516
• Beilstein Number: 1954069
• PubChem SID: 24847978; 162040247
• PubChem CID: 87096

CALCULATED PROPERTIES

• Acid pKa: 16.148848
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1714134
• LogD (pH = 7.4): 2.1714134
• Log P: 2.1714134
• Molar Refractivity: 47.4082 cm^3
• Polarizability: 17.792421 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 101°C; 98-101 °C(lit.); 99-102°C; 99-102°C
• Hydrophobicity(logP): 2.015

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: O2NC6H4COC2H5

DETAILS

Sigma Aldrich - 130761

Packaging
5 g in glass bottle