methyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 245942
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(C(=O)OC)Cc2c(OC1)cccc2
• Canonical SMILES: COC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C11H12O3/c1-13-11(12)9-6-8-4-2-3-5-10(8)14-7-9/h2-5,9H,6-7H2,1H3
• InChIKey: VTQVMXQNZNGFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: methyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate
• Synonyms: methyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate; CHROMAN-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 68281-60-7
• MDL Number: MFCD04114625
• PubChem SID: 164301852
• PubChem CID: 14838402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8245778
• LogD (pH = 7.4): 1.8245778
• Log P: 1.8245778
• Molar Refractivity: 51.2868 cm^3
• Polarizability: 20.252012 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%; 98%