2-nitro-1-phenylethan-1-one

• ChemBase ID: 110787
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: [O-][N+](=O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: JTWHVBNYYWFXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-phenylethan-1-one
• IUPAC Traditional name: 2-nitroacetophenone
• Synonyms: o-NITROACETOPHENONE; α-Nitroacetophenone; Benzoylnitromethane; α-硝基乙酰苯; 苯甲酰硝基甲烷

Database IDs

• CAS Number: 614-21-1; 577-59-3
• EC Number: 209-414-8
• MDL Number: MFCD00010218
• PubChem SID: 24858646; 162095910
• PubChem CID: 94833

CALCULATED PROPERTIES

• Acid pKa: 5.2225666
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7913456
• LogD (pH = 7.4): -0.847381
• Log P: 1.251757
• Molar Refractivity: 42.4893 cm^3
• Polarizability: 16.005766 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107 °C(lit.)

Safety Information

• RTECS: AM9600000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; R:22-36/37/38
• Safety Statements: 26-37/39; S:25-26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: C6H5COCH2NO2

DETAILS

Sigma Aldrich - 308080

Packaging
5 g in glass bottle