3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

• ChemBase ID: 18832
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(c1cc2c(OCCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C10H10O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,11,12)
• InChIKey: IFKANGOXGBPILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
• Synonyms: Chroman-6-carboxylic acid; 6-chromanecarboxylic acid; 3,4-Dihydro-2H-benzopyran-6-carboxylic acid

Database IDs

• CAS Number: 103203-84-5
• MDL Number: MFCD08146590
• PubChem SID: 160982139
• PubChem CID: 6504216

CALCULATED PROPERTIES

• Acid pKa: 4.3598495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78886837
• LogD (pH = 7.4): -0.9610098
• Log P: 1.9576147
• Molar Refractivity: 47.688 cm^3
• Polarizability: 18.06717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%