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51069-84-2 molecular structure
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4-chloro-6-methyl-2-oxo-2H-chromene-3-carbaldehyde

ChemBase ID: 152984
Molecular Formular: C11H7ClO3
Molecular Mass: 222.62448
Monoisotopic Mass: 222.00837176
SMILES and InChIs

SMILES:
Cc1ccc2c(c1)c(c(c(=O)o2)C=O)Cl
Canonical SMILES:
O=Cc1c(=O)oc2c(c1Cl)cc(cc2)C
InChI:
InChI=1S/C11H7ClO3/c1-6-2-3-9-7(4-6)10(12)8(5-13)11(14)15-9/h2-5H,1H3
InChIKey:
HXSVKJZDKJJYAF-UHFFFAOYSA-N

Cite this record

CBID:152984 http://www.chembase.cn/molecule-152984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methyl-2-oxo-2H-chromene-3-carbaldehyde
IUPAC Traditional name
4-chloro-6-methyl-2-oxochromene-3-carbaldehyde
Synonyms
4-Chloro-3-formyl-6-methylcoumarin
4-氯-3-甲酰基-6-甲基香豆素
CAS Number
51069-84-2
MDL Number
MFCD02683799
PubChem SID
162247125
24879108
PubChem CID
1268281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
550345 external link Add to cart Please log in.
Data Source Data ID
PubChem 1268281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.879471  LogD (pH = 7.4) 1.879471 
Log P 1.879471  Molar Refractivity 56.4549 cm3
Polarizability 21.257582 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
130-134 °C(lit.) 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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H7ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550345 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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