5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 17695
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c12c(CC(O1)C(=O)O)cc(cc2)Cl
• Canonical SMILES: OC(=O)C1Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C9H7ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-3,8H,4H2,(H,11,12)
• InChIKey: DVOUUBIBLOOFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Chloro-2,3-dihydro-benzofuran-2-carboxylic acid; 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 34385-94-9
• MDL Number: MFCD06753266
• PubChem SID: 160981002
• PubChem CID: 3164025

CALCULATED PROPERTIES

• Acid pKa: 3.053014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2645784
• LogD (pH = 7.4): -1.3185031
• Log P: 2.1494474
• Molar Refractivity: 46.4655 cm^3
• Polarizability: 18.262114 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Partition Coefficient: 2.023
• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%