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

• ChemBase ID: 101902
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O1C(C(=O)O)CCc2c1cccc2
• Canonical SMILES: OC(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)
• InChIKey: SFLFCQJQOIZMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51939-71-0
• MDL Number: MFCD00044719
• PubChem SID: 162088121
• PubChem CID: 2723665

CALCULATED PROPERTIES

• Acid pKa: 3.6575685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1501792
• LogD (pH = 7.4): -1.3321017
• Log P: 1.9899713
• Molar Refractivity: 46.2617 cm^3
• Polarizability: 18.167995 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%