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42059-78-9 molecular structure
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6-ethyl-4-oxo-4H-chromene-3-carbaldehyde

ChemBase ID: 146083
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
CCc1ccc2c(c1)c(=O)c(co2)C=O
Canonical SMILES:
CCc1ccc2c(c1)c(=O)c(co2)C=O
InChI:
InChI=1S/C12H10O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h3-7H,2H2,1H3
InChIKey:
XCKTXKYXKJJGBA-UHFFFAOYSA-N

Cite this record

CBID:146083 http://www.chembase.cn/molecule-146083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethyl-4-oxo-4H-chromene-3-carbaldehyde
IUPAC Traditional name
6-ethyl-4-oxochromene-3-carbaldehyde
Synonyms
6-ethyl-4-oxo-4H-chromene-3-carbaldehyde
6-Ethyl-4-oxo-4H-1-benzopyran-3-carboxaldehyde
6-Ethyl-3-formylchromone
6-乙基-4-氧代-4H-1-苯并吡喃-3-甲醛
6-乙基-3-甲酰基色酮
CAS Number
42059-78-9
MDL Number
MFCD00192155
PubChem SID
24865050
162240282
PubChem CID
2758849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2758849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0560975  LogD (pH = 7.4) 2.0560975 
Log P 2.0560975  Molar Refractivity 56.0792 cm3
Polarizability 21.131145 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
108 - 110°C expand Show data source
108-110 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.983 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 402133 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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