methyl 6-chloro-2H-chromene-8-carboxylate

• ChemBase ID: 281862
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1(c2c(cc(c1)Cl)C=CCO2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc2c1OCC=C2
• InChI: InChI=1S/C11H9ClO3/c1-14-11(13)9-6-8(12)5-7-3-2-4-15-10(7)9/h2-3,5-6H,4H2,1H3
• InChIKey: PRPBLCNNEATXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-2H-chromene-8-carboxylate
• IUPAC Traditional name: methyl 6-chloro-2H-chromene-8-carboxylate
• Synonyms: methyl 6-chloro-2H-chromene-8-carboxylate

Database IDs

• MDL Number: MFCD15209740
• PubChem SID: 180667393
• PubChem CID: 47003520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.784239
• LogD (pH = 7.4): 2.784239
• Log P: 2.784239
• Molar Refractivity: 58.2245 cm^3
• Polarizability: 21.95498 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%