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

• ChemBase ID: 251323
• Molecular Formular: C12H13FO2
• Molecular Mass: 208.2288232
• Monoisotopic Mass: 208.08995788
• SMILES: C1(C(=O)O)(c2ccc(cc2)F)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FO2/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: VVMRZYODYMBLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 214262-99-4
• MDL Number: MFCD00800626
• PubChem SID: 164307233
• PubChem CID: 736133

CALCULATED PROPERTIES

• Acid pKa: 4.074318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8398339
• LogD (pH = 7.4): 0.16320288
• Log P: 3.2781081
• Molar Refractivity: 54.0573 cm^3
• Polarizability: 20.843227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.019

Product Information

• Purity: 95%