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

• ChemBase ID: 268778
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1(c2c(OCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CCOc2c1cccc2
• InChI: InChI=1S/C10H10O3/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,11,12)
• InChIKey: RGWHTTALQBHDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11848749
• PubChem SID: 164324688
• PubChem CID: 188669

CALCULATED PROPERTIES

• Acid pKa: 3.9866257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4976207E-4
• LogD (pH = 7.4): -1.6439147
• Log P: 1.5227762
• Molar Refractivity: 46.6717 cm^3
• Polarizability: 18.16689 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%