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21886-62-4 molecular structure
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1-(4-tert-butylphenyl)-2-chloroethan-1-one

ChemBase ID: 90881
Molecular Formular: C12H15ClO
Molecular Mass: 210.6999
Monoisotopic Mass: 210.08114278
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)C(C)(C)C)CCl
Canonical SMILES:
ClCC(=O)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
InChIKey:
LTHPBRNHHJIQME-UHFFFAOYSA-N

Cite this record

CBID:90881 http://www.chembase.cn/molecule-90881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-tert-butylphenyl)-2-chloroethan-1-one
IUPAC Traditional name
1-(4-tert-butylphenyl)-2-chloroethanone
Synonyms
4-tert-Butylphenacyl chloride 97%
alpha-Chloro-4-tert-butylacetophenone
4-tert-Butylphenacyl chloride
4'-tert-Butyl-2-chloroacetophenone
1-(4-tert-Butyl-phenyl)-2-chloro-ethanone
4-叔丁基-2-氯苯乙酮
CAS Number
21886-62-4
EC Number
000-000-0
MDL Number
MFCD00171621
Beilstein Number
1211242
PubChem SID
162077590
PubChem CID
229661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 229661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.475287  H Acceptors
H Donor LogD (pH = 5.5) 3.6132934 
LogD (pH = 7.4) 3.6132934  Log P 3.6132934 
Molar Refractivity 59.8799 cm3 Polarizability 23.163273 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
36 - 38°C expand Show data source
36°C expand Show data source
36°C expand Show data source
Boiling Point
142-146°C/1mm expand Show data source
142-146°C/1mm expand Show data source
Refractive Index
1.534 expand Show data source
1.5340 expand Show data source
Hydrophobicity(logP)
3.52 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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