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13608-87-2 molecular structure
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1-(2,3,4-trichlorophenyl)ethan-1-one

ChemBase ID: 123432
Molecular Formular: C8H5Cl3O
Molecular Mass: 223.4837
Monoisotopic Mass: 221.94059782
SMILES and InChIs

SMILES:
c1(c(ccc(c1Cl)Cl)C(=O)C)Cl
Canonical SMILES:
CC(=O)c1ccc(c(c1Cl)Cl)Cl
InChI:
InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
InChIKey:
BXJZZJYNVIDEKG-UHFFFAOYSA-N

Cite this record

CBID:123432 http://www.chembase.cn/molecule-123432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3,4-trichlorophenyl)ethan-1-one
IUPAC Traditional name
1-(2,3,4-trichlorophenyl)ethanone
Synonyms
1-(2,3,4-trichlorophenyl)ethanone
2′,3′,4′-Trichloroacetophenone
2',3',4'-Trichloroacetophenone
2′,3′,4′-三氯苯乙酮
2',3',4'-三氯苯乙酮
CAS Number
13608-87-2
EC Number
237-092-9
MDL Number
MFCD00000542
Beilstein Number
1948674
PubChem SID
24850738
162217785
PubChem CID
26132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.488596  H Acceptors
H Donor LogD (pH = 5.5) 3.3430274 
LogD (pH = 7.4) 3.3430274  Log P 3.3430274 
Molar Refractivity 50.8752 cm3 Polarizability 19.861462 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-64 °C(lit.) expand Show data source
60-64°C 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
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Linear Formula
Cl3C6H2COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 178381 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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