7-chloro-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid

• ChemBase ID: 114764
• Molecular Formular: C11H9ClO4
• Molecular Mass: 240.63976
• Monoisotopic Mass: 240.01893645
• SMILES: C1(=O)OC(C(=O)O)(Cc2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)C(=O)OC(C2)(C)C(=O)O
• InChI: InChI=1S/C11H9ClO4/c1-11(10(14)15)5-6-2-3-7(12)4-8(6)9(13)16-11/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: WFXUUYPOUZBRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-3-methyl-1-oxo-4H-2-benzopyran-3-carboxylic acid
• Synonyms: 6-Methyl-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 42059-81-4
• MDL Number: MFCD09033891
• PubChem SID: 162099761
• PubChem CID: 16649023

CALCULATED PROPERTIES

• Acid pKa: 3.0008028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08151694
• LogD (pH = 7.4): -0.9311352
• Log P: 2.5433614
• Molar Refractivity: 56.7409 cm^3
• Polarizability: 22.047186 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.415

Product Information

• Purity: 90%