1-(3,5-dinitrophenyl)ethan-1-one

• ChemBase ID: 76428
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: [N+](=O)(c1cc(cc(c1)[N+](=O)[O-])C(=O)C)[O-]
• Canonical SMILES: CC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3
• InChIKey: WGJQPJOLPLYFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dinitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dinitrophenyl)ethanone
• Synonyms: 3,5-Dinitroacetophenone; 3',5'-Dinitroacetophenone; 3′,5′-Dinitroacetophenone; 3′,5′-二硝基乙酰苯

Database IDs

• CAS Number: 14401-75-3
• MDL Number: MFCD00631987
• PubChem SID: 162041333; 24882405
• PubChem CID: 258569

CALCULATED PROPERTIES

• Acid pKa: 15.31243
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4108617
• LogD (pH = 7.4): 1.4108617
• Log P: 1.4108617
• Molar Refractivity: 51.1102 cm^3
• Polarizability: 18.003094 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85 °C(lit.); 81-85°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 28-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6N2O5

DETAILS

Sigma Aldrich - 631299

Packaging
1, 5 g in glass bottle