5-chloro-2-(cyclopentyloxy)benzoic acid

• ChemBase ID: 235176
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: c1(c(OC2CCCC2)ccc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OC1CCCC1
• InChI: InChI=1S/C12H13ClO3/c13-8-5-6-11(10(7-8)12(14)15)16-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
• InChIKey: KVRMMVXGHWBEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(cyclopentyloxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(cyclopentyloxy)benzoic acid
• Synonyms: 5-chloro-2-(cyclopentyloxy)benzoic acid

Database IDs

• MDL Number: MFCD11180628
• PubChem SID: 164291086
• PubChem CID: 43141864

CALCULATED PROPERTIES

• Acid pKa: 3.5132422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4529636
• LogD (pH = 7.4): 0.06051557
• Log P: 3.431904
• Molar Refractivity: 60.9954 cm^3
• Polarizability: 23.719143 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.818

Product Information

• Purity: 95%