1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one

• ChemBase ID: 147283
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: Cc1cc(c(c(c1)[N+](=O)[O-])O)C(=O)C
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(c(c1)C(=O)C)O
• InChI: InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3
• InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
• Synonyms: 2′-Hydroxy-5′-methyl-3′-nitroacetophenone; 2'-Hydroxy-5'-methyl-3'-nitroacetophenone; 2′-羟基-5′-甲基-3′-硝基苯乙酮; 2'-羟基-5'-甲基-3'-硝基苯乙酮

Database IDs

• CAS Number: 66108-30-3
• MDL Number: MFCD00192216
• PubChem SID: 24866032; 162241473
• PubChem CID: 736162

CALCULATED PROPERTIES

• Acid pKa: 6.830292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3111014
• LogD (pH = 7.4): 1.6736388
• Log P: 2.3307335
• Molar Refractivity: 49.8034 cm^3
• Polarizability: 18.381058 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136 °C(lit.); 133-136°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: HOC6H2(CH3)(NO2)COCH3

DETAILS

Sigma Aldrich - 415766

Packaging
5, 25 g in glass bottle