2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 59832
• Molecular Formular: C12H9ClO5
• Molecular Mass: 268.64986
• Monoisotopic Mass: 268.01385107
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)O)Cl
• Canonical SMILES: OC(=O)COc1cc2oc(=O)cc(c2cc1Cl)C
• InChI: InChI=1S/C12H9ClO5/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: ZWRVNXQUKBLRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(6-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetic acid
• Synonyms: [(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid; [(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-acetic acid

Database IDs

• CAS Number: 326102-48-1
• MDL Number: MFCD01815621
• PubChem SID: 162064595
• PubChem CID: 782909

CALCULATED PROPERTIES

• Acid pKa: 3.0336967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42465863
• LogD (pH = 7.4): -1.463342
• Log P: 2.0071108
• Molar Refractivity: 63.1832 cm^3
• Polarizability: 24.443142 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false