2,3-dihydro-1-benzofuran-7-carboxylic acid

• ChemBase ID: 57234
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c1ccc2c(c1C(=O)O)OCC2
• Canonical SMILES: OC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C9H8O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3H,4-5H2,(H,10,11)
• InChIKey: UHXBMSNEECJPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-7-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-carboxylic acid
• Synonyms: 2,3-dihydrobenzo[b]furan-7-carboxylic acid; 2,3-Dihydrobenzofuran-7-carboxylic acid; 2,3-Dihydro-1-benzofuran-7-carboxylic acid

Database IDs

• CAS Number: 35700-40-4
• MDL Number: MFCD00671526
• PubChem SID: 162061997
• PubChem CID: 2795014

CALCULATED PROPERTIES

• Acid pKa: 3.7113051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2748389
• LogD (pH = 7.4): -1.7878375
• Log P: 1.5130459
• Molar Refractivity: 43.087 cm^3
• Polarizability: 16.236917 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%