6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 59552
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)Cl
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)Cl)O
• InChI: InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3
• InChIKey: JTXAGHXRIBLWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-hydroxy-4-methylchromen-2-one
• Synonyms: 6-Chloro-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• CAS Number: 19492-02-5
• MDL Number: MFCD00816527
• PubChem SID: 162064315
• PubChem CID: 5374887

CALCULATED PROPERTIES

• Acid pKa: 6.246044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3121326
• LogD (pH = 7.4): 1.2436734
• Log P: 2.3832335
• Molar Refractivity: 52.6163 cm^3
• Polarizability: 20.078844 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%