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

• ChemBase ID: 55982
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C1(CC1)(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: YAHLWSGIQJATGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-Chlorophenyl)cyclopropanecarboxylic acid; 1-(4-Chlorophenyl)cyclopropanecarboxylic acid; 1-(4-chlorophenyl)cyclopropane-1-carboxylic acid; 1-(4-氯苯基)环丙烷羧酸

Database IDs

• CAS Number: 72934-37-3
• EC Number: 277-105-5
• MDL Number: MFCD00001289
• PubChem SID: 162060745
• PubChem CID: 98606

CALCULATED PROPERTIES

• Acid pKa: 3.8022718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1503121
• LogD (pH = 7.4): -0.41102436
• Log P: 2.8503134
• Molar Refractivity: 49.4437 cm^3
• Polarizability: 19.366638 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C; 152-155°C
• Hydrophobicity(logP): 2.471

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%