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19492-02-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:59552 http://www.chembase.cn/molecule-59552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
19492-02-5
MDL Number
MFCD00816527
PubChem SID
162064315
PubChem CID
5374887

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.246044  H Acceptors
H Donor LogD (pH = 5.5) 2.3121326 
LogD (pH = 7.4) 1.2436734  Log P 2.3832335 
Molar Refractivity 52.6163 cm3 Polarizability 20.078844 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.542 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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