1H,2H-naphtho[2,1-b]furan-2-carboxylic acid

• ChemBase ID: 40525
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c12c(OC(C1)C(=O)O)ccc1c2cccc1
• Canonical SMILES: OC(=O)C1Oc2c(C1)c1ccccc1cc2
• InChI: InChI=1S/C13H10O3/c14-13(15)12-7-10-9-4-2-1-3-8(9)5-6-11(10)16-12/h1-6,12H,7H2,(H,14,15)
• InChIKey: VYFGHUAUIIFACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H-naphtho[2,1-b]furan-2-carboxylic acid
• IUPAC Traditional name: 1H,2H-naphtho[2,1-b]furan-2-carboxylic acid
• Synonyms: 1,2-Dihydronaphtho[2,1-b]furan-2-carboxylic acid

Database IDs

• CAS Number: 24758-31-4
• MDL Number: MFCD03001250
• PubChem SID: 162045288
• PubChem CID: 2763533

CALCULATED PROPERTIES

• Acid pKa: 3.8403625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87165684
• LogD (pH = 7.4): -0.7085009
• Log P: 2.5348794
• Molar Refractivity: 58.1109 cm^3
• Polarizability: 23.80838 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 330 °C; 330°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%