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

• ChemBase ID: 55983
• Molecular Formular: C12H13ClO2
• Molecular Mass: 224.68342
• Monoisotopic Mass: 224.06040734
• SMILES: C1(C(=O)O)(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
• InChIKey: QJNFJEMGWIQMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(4-Chlorophenyl)cyclopentanecarboxylic acid; 1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid; 1-(4-氯苯基)-1-环戊烷甲酸

Database IDs

• CAS Number: 80789-69-1
• EC Number: 279-552-1
• MDL Number: MFCD00001373
• PubChem SID: 162060746; 24848501
• PubChem CID: 97447

CALCULATED PROPERTIES

• Acid pKa: 4.063008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.29036
• LogD (pH = 7.4): 0.6176278
• Log P: 3.7394507
• Molar Refractivity: 58.6457 cm^3
• Polarizability: 23.033012 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164 °C(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H4C5H8CO2H

DETAILS

Sigma Aldrich - 141569

Packaging
5 g in glass bottle