1-(4-nitrophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 293083
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: OC(=O)C1(CC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO4/c12-9(13)10(5-6-10)7-1-3-8(4-2-7)11(14)15/h1-4H,5-6H2,(H,12,13)
• InChIKey: GWOWMWDHYGMVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-Nitrophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 23348-99-4
• PubChem SID: 180678614
• PubChem CID: 20026185

CALCULATED PROPERTIES

• Acid pKa: 3.2812312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014398475
• LogD (pH = 7.4): -1.2437557
• Log P: 2.186253
• Molar Refractivity: 50.9594 cm^3
• Polarizability: 19.424807 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%