ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 812970
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: C1(COc2ccc(cc2C1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1Cc2cc(Cl)ccc2OC1
• InChI: InChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-6-10(13)3-4-11(8)16-7-9/h3-4,6,9H,2,5,7H2,1H3
• InChIKey: JVNIZDSHIPLLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• Synonyms: 6-CHLORO-CHROMAN-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885271-36-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7854304
• LogD (pH = 7.4): 2.7854304
• Log P: 2.7854304
• Molar Refractivity: 60.8402 cm^3
• Polarizability: 23.983603 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%