2-methyl-4H-chromene-3-carboxylic acid

• ChemBase ID: 283106
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(=C(Oc2c(C1)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)C1=C(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C11H10O3/c1-7-9(11(12)13)6-8-4-2-3-5-10(8)14-7/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: SZCPPUMVONVANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H-chromene-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-4H-chromene-3-carboxylic acid
• Synonyms: 2-methyl-4H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD20501947
• PubChem SID: 180668637
• PubChem CID: 54595618

CALCULATED PROPERTIES

• Acid pKa: 4.469425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75150335
• LogD (pH = 7.4): -1.0141349
• Log P: 1.819404
• Molar Refractivity: 52.3432 cm^3
• Polarizability: 19.754469 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.943

Product Information

• Purity: 95%