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63024-77-1 molecular structure
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3-(chloromethyl)benzoyl chloride

ChemBase ID: 53950
Molecular Formular: C8H6Cl2O
Molecular Mass: 189.03864
Monoisotopic Mass: 187.97957017
SMILES and InChIs

SMILES:
c1ccc(cc1CCl)C(=O)Cl
Canonical SMILES:
ClCc1cccc(c1)C(=O)Cl
InChI:
InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2
InChIKey:
YCAIYRWHKSJKEB-UHFFFAOYSA-N

Cite this record

CBID:53950 http://www.chembase.cn/molecule-53950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)benzoyl chloride
IUPAC Traditional name
3-(chloromethyl)benzoyl chloride
Synonyms
3-Chloromethyl-benzoyl chloride
3-Chloromethyl benzoyl chloride
alpha-Chloro-m-toluoyl chloride
3-(Chloromethyl)benzoyl chloride
3-(Chloromethyl)benzoyl chloride
3-(氯甲基)苯甲酰氯
CAS Number
63024-77-1
EC Number
263-799-7
MDL Number
MFCD00000682
Beilstein Number
2436228
PubChem SID
24855988
162058713
PubChem CID
2733324

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 17.776205 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)
Boiling Point
149-150 °C/20 mmHg(lit.) expand Show data source
149-150°C/20mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.33 g/mL at 25 °C(lit.) expand Show data source
1.330 expand Show data source
Refractive Index
1.5748 expand Show data source
n20/D 1.5748(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
34-37 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
ClCH2C6H4COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 263664 external link
Packaging
5 g in glass bottle
Application
Used to prepare water-soluble, solution-stable, bioactive prodrugs.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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