1-phenylcyclopropane-1-carboxylic acid

• ChemBase ID: 22364
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1ccc(cc1)C1(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: IWWCCNVRNHTGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-phenylcyclopropane-1-carboxylic acid
• Synonyms: 1-Phenyl-1-cyclopropanecarboxylic acid; 1-Phenyl-1-cyclopropanecarboxylic acid; 1-phenylcyclopropanecarboxylic acid; 1-Phenylcyclopropanecarboxylic acid; 1-phenylcyclopropane-1-carboxylic acid; 1-苯基-1-环丙羧酸; 1-苯基环丙烷羧酸

Database IDs

• CAS Number: 6120-95-2
• EC Number: 228-090-9
• MDL Number: MFCD00001288
• PubChem SID: 160985671; 24849852
• PubChem CID: 80206

CALCULATED PROPERTIES

• Acid pKa: 4.399517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.11424
• LogD (pH = 7.4): -0.6421059
• Log P: 2.2462687
• Molar Refractivity: 44.6389 cm^3
• Polarizability: 17.471163 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 85-86°C; 85-87 °C(lit.); 85-89°C
• Hydrophobicity(logP): 1.758

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5C3H4CO2H

DETAILS

Sigma Aldrich - 160075

Packaging
10 g in glass bottle