3,4-dihydro-2H-1-benzopyran-7-carboxylic acid

• ChemBase ID: 294761
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O=C(c1cc2c(cc1)CCCO2)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)OCCC2
• InChI: InChI=1S/C10H10O3/c11-10(12)8-4-3-7-2-1-5-13-9(7)6-8/h3-4,6H,1-2,5H2,(H,11,12)
• InChIKey: PMBKBKXGTAPJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-7-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-7-carboxylic acid
• Synonyms: Chroman-7-carboxylic acid

Database IDs

• CAS Number: 527681-33-0
• MDL Number: MFCD14706361
• PubChem SID: 180680292
• PubChem CID: 22313413

CALCULATED PROPERTIES

• Acid pKa: 4.033454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48022413
• LogD (pH = 7.4): -1.1819534
• Log P: 1.9576147
• Molar Refractivity: 47.688 cm^3
• Polarizability: 18.0677 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%