3H-benzo[f]chromene-2-carboxylic acid

• ChemBase ID: 279910
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: C1(=Cc2c3c(ccc2OC1)cccc3)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(OC1)ccc1c2cccc1
• InChI: InChI=1S/C14H10O3/c15-14(16)10-7-12-11-4-2-1-3-9(11)5-6-13(12)17-8-10/h1-7H,8H2,(H,15,16)
• InChIKey: ZTKDKYOMXAZNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-benzo[f]chromene-2-carboxylic acid
• IUPAC Traditional name: 3H-benzo[f]chromene-2-carboxylic acid
• Synonyms: 3H-benzo[f]chromene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445057
• PubChem SID: 164335820
• PubChem CID: 12084095

CALCULATED PROPERTIES

• Acid pKa: 4.0978603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1854633
• LogD (pH = 7.4): -0.49903467
• Log P: 2.6012483
• Molar Refractivity: 63.8438 cm^3
• Polarizability: 25.491625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%