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42908-86-1 molecular structure
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2-(chloromethyl)benzoyl chloride

ChemBase ID: 52973
Molecular Formular: C8H6Cl2O
Molecular Mass: 189.03864
Monoisotopic Mass: 187.97957017
SMILES and InChIs

SMILES:
c1(ccccc1CCl)C(=O)Cl
Canonical SMILES:
ClCc1ccccc1C(=O)Cl
InChI:
InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2
InChIKey:
TXZFBHYDQGYOIT-UHFFFAOYSA-N

Cite this record

CBID:52973 http://www.chembase.cn/molecule-52973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)benzoyl chloride
IUPAC Traditional name
2-(chloromethyl)benzoyl chloride
Synonyms
2-(Chloromethyl)benzoyl chloride
α-Chloro-o-toluoyl chloride
2-(Chloromethyl)benzoyl chloride
CAS Number
42908-86-1
EC Number
255-998-2
MDL Number
MFCD00152348
Beilstein Number
1940781
PubChem SID
162057736
PubChem CID
3016395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3016395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7514005  LogD (pH = 7.4) 2.7514005 
Log P 2.7514005  Molar Refractivity 47.0396 cm3
Polarizability 17.77662 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-23-34-40 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H331-H351 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Purity
≥96.0% (GC) expand Show data source
95% expand Show data source
96.0-104.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C8H6Cl2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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