2-(4-nitrophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 247861
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C1(C(C1)c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-1-3-7(4-2-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)
• InChIKey: BIHOAKPNPOGWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-nitrophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(4-nitrophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068255
• PubChem SID: 164303771
• PubChem CID: 12854630

CALCULATED PROPERTIES

• Acid pKa: 3.2564309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30686095
• LogD (pH = 7.4): -1.5177127
• Log P: 1.9172578
• Molar Refractivity: 52.0112 cm^3
• Polarizability: 19.426474 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%