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35817-27-7 molecular structure
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4-ethoxy-2H-chromen-2-one

ChemBase ID: 75518
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
o1c(=O)cc(c2c1cccc2)OCC
Canonical SMILES:
CCOc1cc(=O)oc2c1cccc2
InChI:
InChI=1S/C11H10O3/c1-2-13-10-7-11(12)14-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3
InChIKey:
FLZDKBHAUILYAZ-UHFFFAOYSA-N

Cite this record

CBID:75518 http://www.chembase.cn/molecule-75518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-2H-chromen-2-one
IUPAC Traditional name
4-ethoxychromen-2-one
Synonyms
4-Ethoxycoumarin
4-Ethoxycoumarin
4-ethoxy-2H-chromen-2-one
4-乙氧基香豆素
CAS Number
35817-27-7
MDL Number
MFCD00052755
PubChem SID
162040436
24878719
PubChem CID
688703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4994481  LogD (pH = 7.4) 1.4994481 
Log P 1.4994481  Molar Refractivity 52.9407 cm3
Polarizability 20.067038 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133-134°C expand Show data source
134-138 °C(lit.) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 544256 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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