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89186-79-8 molecular structure
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(1,2-13C2)acetyl chloride

ChemBase ID: 150314
Molecular Formular: C2H3ClO
Molecular Mass: 80.48292968
Monoisotopic Mass: 79.99395207
SMILES and InChIs

SMILES:
[13CH3][13C](=O)Cl
Canonical SMILES:
[13CH3][13C](=O)Cl
InChI:
InChI=1S/C2H3ClO/c1-2(3)4/h1H3/i1+1,2+1
InChIKey:
WETWJCDKMRHUPV-ZDOIIHCHSA-N

Cite this record

CBID:150314 http://www.chembase.cn/molecule-150314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-13C2)acetyl chloride
IUPAC Traditional name
(1,2-13C2)acetyl chloride
Synonyms
Acetyl chloride-13C2
乙酰氯-13C2
CAS Number
89186-79-8
MDL Number
MFCD00000720
PubChem SID
24857640
162244475
PubChem CID
12214087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
293164 external link Add to cart Please log in.
Data Source Data ID
PubChem 12214087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.32698  H Acceptors
H Donor LogD (pH = 5.5) 0.30998394 
LogD (pH = 7.4) 0.30998394  Log P 0.30998394 
Molar Refractivity 16.5022 cm3 Polarizability 6.4507504 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
-112 °C(lit.) expand Show data source
Boiling Point
52 °C(lit.) expand Show data source
Flash Point
39.2 °F expand Show data source
4 °C expand Show data source
Auto Ignition Point
1353 °F expand Show data source
Density
1.130 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.389(lit.) expand Show data source
Vapor Density
2.7 (vs air) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
1717 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-14-34 expand Show data source
Safety Statements
9-16-26-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
19 % expand Show data source
GHS Hazard statements
H225-H314 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 1717 3/PG 2 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 80.47 by atom % calculation expand Show data source
Linear Formula
13CH313COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 293164 external link
Packaging
1 g in ampule
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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