4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one

• ChemBase ID: 146161
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: CC(=O)CC(c1cc(ccc1OC)[N+](=O)[O-])O
• Canonical SMILES: COc1ccc(cc1C(CC(=O)C)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO5/c1-7(13)5-10(14)9-6-8(12(15)16)3-4-11(9)17-2/h3-4,6,10,14H,5H2,1-2H3
• InChIKey: MKTFIKYMHQLEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
• IUPAC Traditional name: 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
• Synonyms: 4-Hydroxy-4-(2-methoxy-5-nitrophenyl)-2-butanone; 4-羟基-4-(2-甲氧基-5-硝基苯基)-2-丁酮

Database IDs

• CAS Number: 206258-17-5
• MDL Number: MFCD02093743
• PubChem SID: 162240360; 24874235
• PubChem CID: 4641694

CALCULATED PROPERTIES

• Molar Refractivity: 60.6671 cm^3
• Polarizability: 22.854044 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.783589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0925976
• LogD (pH = 7.4): 1.0925975
• Log P: 1.0925976

PROPERTIES

Physical Property

• Melting Point: 97-100 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(NO2)CH(OH)CH2COCH3

DETAILS

Sigma Aldrich - 521914

Packaging
5 g in glass bottle