1-(3-nitrophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 799070
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C1(CC1)(C(=O)O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO4/c12-9(13)10(4-5-10)7-2-1-3-8(6-7)11(14)15/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: NWBHLEMEJAGMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-nitrophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3-nitrophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 124367-33-5

CALCULATED PROPERTIES

• Acid pKa: 3.2817657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.013892038
• LogD (pH = 7.4): -1.2436463
• Log P: 2.186253
• Molar Refractivity: 50.9594 cm^3
• Polarizability: 19.424856 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%