methyl 2H-chromene-3-carboxylate

• ChemBase ID: 41295
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(=Cc2c(OC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C11H10O3/c1-13-11(12)9-6-8-4-2-3-5-10(8)14-7-9/h2-6H,7H2,1H3
• InChIKey: BQSWGZOTQUTIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 2H-chromene-3-carboxylate
• Synonyms: Methyl 2H-chromene-3-carboxylate; 2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 36044-49-2
• MDL Number: MFCD00202022
• PubChem SID: 162046058
• PubChem CID: 1475903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9909987
• LogD (pH = 7.4): 1.9909987
• Log P: 1.9909987
• Molar Refractivity: 52.1627 cm^3
• Polarizability: 20.080078 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%