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50329-91-4 molecular structure
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4-chloro-2-oxo-2H-chromene-3-carbaldehyde

ChemBase ID: 40639
Molecular Formular: C10H5ClO3
Molecular Mass: 208.5979
Monoisotopic Mass: 207.9927217
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cccc2)Cl)C=O
Canonical SMILES:
O=Cc1c(=O)oc2c(c1Cl)cccc2
InChI:
InChI=1S/C10H5ClO3/c11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h1-5H
InChIKey:
CLLLQUGVEQADNN-UHFFFAOYSA-N

Cite this record

CBID:40639 http://www.chembase.cn/molecule-40639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-oxo-2H-chromene-3-carbaldehyde
IUPAC Traditional name
4-chloro-2-oxochromene-3-carbaldehyde
Synonyms
4-Chloro-3-formylcoumarin
4-Chloro-2-oxo-2H-chromene-3-carbaldehyde
4-氯-3-甲酰基香豆素
CAS Number
50329-91-4
MDL Number
MFCD00179896
PubChem SID
162045402
24879107
PubChem CID
737580

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3660495  LogD (pH = 7.4) 1.3660495 
Log P 1.3660495  Molar Refractivity 51.4137 cm3
Polarizability 19.504137 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
113 - 115°C expand Show data source
126-130 °C(lit.) expand Show data source
127 - 129 °C expand Show data source
127-129°C expand Show data source
Hydrophobicity(logP)
1.979 expand Show data source
Storage Warning
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
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H5ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550337 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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