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21900-42-5 molecular structure
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2,4-dimethylbenzoyl chloride

ChemBase ID: 52024
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)C)C)Cl
Canonical SMILES:
Cc1ccc(c(c1)C)C(=O)Cl
InChI:
InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
InChIKey:
JUOGRBULLOEKKQ-UHFFFAOYSA-N

Cite this record

CBID:52024 http://www.chembase.cn/molecule-52024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethylbenzoyl chloride
IUPAC Traditional name
2,4-dimethylbenzoyl chloride
Synonyms
2,4-Dimethylbenzoyl chloride
2,4-Dimethylbenzoyl chloride
2,4-二甲基苯甲酰氯
CAS Number
21900-42-5
MDL Number
MFCD00798005
PubChem SID
162056787
PubChem CID
140867

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 3.1910012  Molar Refractivity 47.2551 cm3
Polarizability 17.600916 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.1910012  LogD (pH = 7.4) 3.1910012 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
24-26°C expand Show data source
24-26°C expand Show data source
Boiling Point
82°C/1mm expand Show data source
82°C/1mm expand Show data source
Storage Warning
Corrosive expand Show data source
LACHRYMATOR, CORROSIVE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
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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