methyl 6-methoxy-2H-chromene-3-carboxylate

• ChemBase ID: 41613
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)C(=O)OC
• InChI: InChI=1S/C12H12O4/c1-14-10-3-4-11-8(6-10)5-9(7-16-11)12(13)15-2/h3-6H,7H2,1-2H3
• InChIKey: VRHDLAUULLXIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxy-2H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 6-methoxy-2H-chromene-3-carboxylate
• Synonyms: Methyl 6-methoxy-2H-chromene-3-carboxylate; 6-METHOXY-2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 338759-76-5
• MDL Number: MFCD00202061
• PubChem SID: 162046376
• PubChem CID: 1478771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8333275
• LogD (pH = 7.4): 1.8333275
• Log P: 1.8333275
• Molar Refractivity: 58.6259 cm^3
• Polarizability: 22.612707 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%