3,4-dihydro-2H-1-benzopyran-8-carboxylic acid

• ChemBase ID: 101540
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(c2OCCCc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1OCCC2
• InChI: InChI=1S/C10H10O3/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2,(H,11,12)
• InChIKey: LOFOWPRKKPHPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-8-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-8-carboxylic acid
• Synonyms: chroman-8-carboxylic acid

Database IDs

• CAS Number: 31457-16-6
• MDL Number: MFCD12198122
• PubChem SID: 162087117
• PubChem CID: 12701138

CALCULATED PROPERTIES

• Acid pKa: 3.7195535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1776991
• LogD (pH = 7.4): -1.3398751
• Log P: 1.9576147
• Molar Refractivity: 47.688 cm^3
• Polarizability: 18.069824 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%