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

• ChemBase ID: 41306
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C11H9ClO3/c1-14-11(13)8-4-7-5-9(12)2-3-10(7)15-6-8/h2-5H,6H2,1H3
• InChIKey: OLQOSWHSVZKSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-2H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-2H-chromene-3-carboxylate
• Synonyms: Methyl 6-chloro-2H-chromene-3-carboxylate

Database IDs

• CAS Number: 68281-65-2
• MDL Number: MFCD00202038
• PubChem SID: 162046069
• PubChem CID: 2763891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5950434
• LogD (pH = 7.4): 2.5950434
• Log P: 2.5950434
• Molar Refractivity: 56.9675 cm^3
• Polarizability: 21.976025 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%