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890090-65-0 molecular structure
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3-(6-chloro-4-oxo-4H-chromen-3-yl)propanoic acid

ChemBase ID: 141277
Molecular Formular: C12H9ClO4
Molecular Mass: 252.65046
Monoisotopic Mass: 252.01893645
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)c(=O)c(co2)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1coc2c(c1=O)cc(cc2)Cl
InChI:
InChI=1S/C12H9ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
InChIKey:
YXTVVBLJYNPMJZ-UHFFFAOYSA-N

Cite this record

CBID:141277 http://www.chembase.cn/molecule-141277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-chloro-4-oxo-4H-chromen-3-yl)propanoic acid
IUPAC Traditional name
3-(6-chloro-4-oxochromen-3-yl)propanoic acid
Synonyms
6-Chlorochromone-3-propionic acid
6-氯色酮-3-丙酸
CAS Number
890090-65-0
MDL Number
MFCD08276791
PubChem SID
24884161
162235511
PubChem CID
16217978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
658014 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.531142  H Acceptors
H Donor LogD (pH = 5.5) 0.27625576 
LogD (pH = 7.4) -1.1278778  Log P 2.2379713 
Molar Refractivity 61.3174 cm3 Polarizability 23.606094 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-182 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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, Faceshields, Gloves expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C12H9ClO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658014 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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