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3949-36-8 molecular structure
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3-acetyl-2H-chromen-2-one

ChemBase ID: 73348
Molecular Formular: C11H8O3
Molecular Mass: 188.17942
Monoisotopic Mass: 188.04734412
SMILES and InChIs

SMILES:
o1c2c(cccc2)cc(c1=O)C(=O)C
Canonical SMILES:
CC(=O)c1cc2ccccc2oc1=O
InChI:
InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
InChIKey:
CSPIFKKOBWYOEX-UHFFFAOYSA-N

Cite this record

CBID:73348 http://www.chembase.cn/molecule-73348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetyl-2H-chromen-2-one
IUPAC Traditional name
3-acetylchromen-2-one
Synonyms
3-Acetylcoumarin
3-acetyl-2H-chromen-2-one
3-Acetylcoumarin
3-乙酰基香豆素
CAS Number
3949-36-8
EC Number
223-541-6
MDL Number
MFCD00006853
Beilstein Number
143498
PubChem SID
24852845
162038268
PubChem CID
77553

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.376266  H Acceptors
H Donor LogD (pH = 5.5) 1.7002282 
LogD (pH = 7.4) 1.7002282  Log P 1.7002282 
Molar Refractivity 51.174 cm3 Polarizability 19.45788 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-122 °C(lit.) expand Show data source
119-124°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C11H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 214671 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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