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618-46-2 molecular structure
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3-chlorobenzoyl chloride

ChemBase ID: 89063
Molecular Formular: C7H4Cl2O
Molecular Mass: 175.01206
Monoisotopic Mass: 173.96392011
SMILES and InChIs

SMILES:
Clc1cccc(c1)C(=O)Cl
Canonical SMILES:
Clc1cccc(c1)C(=O)Cl
InChI:
InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
InChIKey:
WHIHIKVIWVIIER-UHFFFAOYSA-N

Cite this record

CBID:89063 http://www.chembase.cn/molecule-89063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chlorobenzoyl chloride
IUPAC Traditional name
M-chlorobenzoylchloride
Synonyms
3-Chlorobenzoyl chloride 99%
m-Chlorobenzoyl chloride
3-Chlorobenzoyl chloride
3-氯苯甲酰氯
CAS Number
618-46-2
EC Number
210-552-6
MDL Number
MFCD00000671
Beilstein Number
386256
PubChem SID
162075949
24892516
24854240
PubChem CID
69252

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.768203  LogD (pH = 7.4) 2.768203 
Log P 2.768203  Molar Refractivity 41.9775 cm3
Polarizability 16.000242 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
224-225°C expand Show data source
224-225°C expand Show data source
225 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
117°C(242°F) expand Show data source
235.4 °F expand Show data source
Density
1.367 g/mL at 20 °C(lit.) expand Show data source
1.368 expand Show data source
Refractive Index
1.5690 expand Show data source
n20/D 1.569 expand Show data source
n20/D 1.569(lit.) expand Show data source
Storage Warning
Corrosive/Lachrymatory/Irritant/Moisture Sensitive/Store under Argon 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
UN3094 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 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
34-36/37 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
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-H318 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-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
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H4COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C26801 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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