1-(2-chloro-4-nitrophenoxy)-3,3-dimethylbutan-2-one

• ChemBase ID: 271858
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: [N+](=O)(c1cc(c(OCC(=O)C(C)(C)C)cc1)Cl)[O-]
• Canonical SMILES: O=C(C(C)(C)C)COc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H14ClNO4/c1-12(2,3)11(15)7-18-10-5-4-8(14(16)17)6-9(10)13/h4-6H,7H2,1-3H3
• InChIKey: YJJVHKPUKRFGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-nitrophenoxy)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-(2-chloro-4-nitrophenoxy)-3,3-dimethylbutan-2-one
• Synonyms: 1-(2-chloro-4-nitrophenoxy)-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD13206907
• PubChem SID: 164327768
• PubChem CID: 50986329

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9667487
• LogD (pH = 7.4): 3.9667487
• Log P: 3.9667487
• Molar Refractivity: 67.9888 cm^3
• Polarizability: 25.97039 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%