5-chloro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 7953
• Molecular Formular: C9H5ClO3
• Molecular Mass: 196.5872
• Monoisotopic Mass: 195.9927217
• SMILES: c1(cc2c(cc1)oc(c2)C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)C(=O)O
• InChI: InChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: JETRXAHRPACNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-benzofuran-2-carboxylic acid
• Synonyms: 5-chloro-1-benzofuran-2-carboxylic acid; 5-Chlorobenzo[b]furan-2-carboxylic acid; 5-Chlorobenzofuran-2-carboxylic acid; 5-氯苯并[b]呋喃-2-羧酸

Database IDs

• CAS Number: 10242-10-1
• MDL Number: MFCD00060512
• PubChem SID: 160971260
• PubChem CID: 937838

CALCULATED PROPERTIES

• Acid pKa: 3.1004345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05624175
• LogD (pH = 7.4): -1.1473867
• Log P: 2.313998
• Molar Refractivity: 46.8376 cm^3
• Polarizability: 18.939596 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~275°C(sub); 179 - 181°C
• Hydrophobicity(logP): 3.231

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%