2H-chromene-3-carboxylic acid

• ChemBase ID: 11407
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: C1(=Cc2c(OC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C10H8O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-5H,6H2,(H,11,12)
• InChIKey: DEBZQUFVQZPPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 2H-chromene-3-carboxylic acid
• Synonyms: 2H-Chromene-3-carboxylic acid; 2H-Chromene-3-carboxylic acid; 3-Carboxy-2H-chromene; 2H-1-Benzopyran-3-carboxylic acid

Database IDs

• CAS Number: 22649-28-1
• MDL Number: MFCD00202020
• PubChem SID: 160974714
• PubChem CID: 322304

CALCULATED PROPERTIES

• Acid pKa: 3.7934678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09673345
• LogD (pH = 7.4): -1.6535988
• Log P: 1.6117713
• Molar Refractivity: 47.3936 cm^3
• Polarizability: 17.993652 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 185 - 187°C; 187-189°C
• Partition Coefficient: 1.747
• Hydrophobicity(logP): 1.974

Safety Information

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

Product Information

• Purity: >95%; 90%; 95%; 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds