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66346-59-6 molecular structure
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5,7-dihydroxy-4-propyl-2H-chromen-2-one

ChemBase ID: 59827
Molecular Formular: C12H12O4
Molecular Mass: 220.22128
Monoisotopic Mass: 220.07355886
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(cc2O)O)CCC
Canonical SMILES:
CCCc1cc(=O)oc2c1c(O)cc(c2)O
InChI:
InChI=1S/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3
InChIKey:
HDPADVKOPBBPJW-UHFFFAOYSA-N

Cite this record

CBID:59827 http://www.chembase.cn/molecule-59827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-4-propyl-2H-chromen-2-one
IUPAC Traditional name
5,7-dihydroxy-4-propylchromen-2-one
Synonyms
5,7-Dihydroxy-4-propyl-2H-chromen-2-one
5,7-Dihydroxy-4-propyl-2H-chromen-2-one
5,7-Dihydroxy-4-propylcoumarin
5,7-Dihydroxy-4-propylcoumarin
5,7-二羟基-4-丙基香豆素
CAS Number
66346-59-6
MDL Number
MFCD01472300
PubChem SID
162064590
24880920
PubChem CID
5391260

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.422257  H Acceptors
H Donor LogD (pH = 5.5) 2.3596299 
LogD (pH = 7.4) 2.0688274  Log P 2.3647609 
Molar Refractivity 58.9944 cm3 Polarizability 22.453638 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
239 °C (dec.)(lit.) expand Show data source
239°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H12O4 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578339 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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