5-(2-chlorophenyl)furan-2-carboxylic acid

• ChemBase ID: 2620
• Molecular Formular: C11H7ClO3
• Molecular Mass: 222.62448
• Monoisotopic Mass: 222.00837176
• SMILES: o1c(C(=O)O)ccc1c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: PJGGWIHXGHQXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: C11H7ClO3
• Synonyms: 5-(2-Chlorophenyl)-2-furoic acid; 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid

Database IDs

• CAS Number: 41019-43-6
• MDL Number: MFCD02625435
• PubChem SID: 46508837; 160966069
• PubChem CID: 784625

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1325114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52192277
• LogD (pH = 7.4): -0.5942328
• Log P: 2.8623466
• Molar Refractivity: 55.5236 cm^3
• Polarizability: 22.368732 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -3.54
• Solubility (Water): 6.40e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.642

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%

DETAILS

DrugBank - DB02909

Drug information: experimental