1-phenylcyclopentane-1-carboxylic acid

• ChemBase ID: 34799
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(C(=O)O)(c2ccccc2)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
• InChIKey: RHPCYZLXNNRRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-phenylcyclopentane-1-carboxylic acid
• Synonyms: 1-Phenylcyclopentanecarboxylic acid; 1-Phenylcyclopentanecarboxylic acid; 1-Phenyl-1-cyclopentanecarboxylic acid; 1-Phenylcyclopentane-1-carboxylic acid 99%; 1-苯基环戊烷羧酸; 1-苯基-1-环戊烷羧酸

Database IDs

• CAS Number: 77-55-4
• EC Number: 201-037-7
• MDL Number: MFCD00001372
• Beilstein Number: 1638653
• PubChem SID: 24848457; 160998106
• PubChem CID: 66167

CALCULATED PROPERTIES

• Acid pKa: 4.5519295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.142094
• LogD (pH = 7.4): 0.36887965
• Log P: 3.135406
• Molar Refractivity: 53.8409 cm^3
• Polarizability: 21.153288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161°C; 159-161 °C(lit.); 159-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5C5H8CO2H

DETAILS

Sigma Aldrich - 140201

Packaging
5 g in glass bottle