6-methyl-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 151144
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: Cc1ccc2c(c1)c(=O)cc(o2)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc(o2)C(=O)O
• InChI: InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)8(12)5-10(15-9)11(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: RKIDLZFIIVDZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxochromene-2-carboxylic acid
• Synonyms: 6-Methylchromone-2-carboxylic acid; 6-甲基色酮-2-羧酸

Database IDs

• CAS Number: 5006-44-0
• MDL Number: MFCD00239435
• PubChem SID: 162245302; 24866156
• PubChem CID: 688704

CALCULATED PROPERTIES

• Polarizability: 19.775618 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.4098582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1620526
• LogD (pH = 7.4): -1.7049147
• Log P: 1.8105284
• Molar Refractivity: 53.6346 cm^3

PROPERTIES

Physical Property

• Melting Point: 267-270 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H8O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 417491

Packaging
1 g in glass bottle