Home > Compound List > Compound details
3018-12-0 molecular structure
click picture or here to close

2,2-dichloroacetonitrile

ChemBase ID: 78494
Molecular Formular: C2HCl2N
Molecular Mass: 109.94204
Monoisotopic Mass: 108.9486044
SMILES and InChIs

SMILES:
ClC(C#N)Cl
Canonical SMILES:
ClC(C#N)Cl
InChI:
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H
InChIKey:
STZZWJCGRKXEFF-UHFFFAOYSA-N

Cite this record

CBID:78494 http://www.chembase.cn/molecule-78494.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloroacetonitrile
IUPAC Traditional name
dichloroacetonitrile
Synonyms
Dichloroacetonitrile
Dichloroacetonitrile
二氯乙腈
CAS Number
3018-12-0
EC Number
221-159-4
MDL Number
MFCD00040886
Beilstein Number
1739029
PubChem SID
24862003
24867908
162043260
24847689
PubChem CID
18177

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1161314  LogD (pH = 7.4) 1.1161314 
Log P 1.1161314  Molar Refractivity 21.5988 cm3
Polarizability 8.143496 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110-112 °C(lit.) expand Show data source
110-112°C expand Show data source
112-114°C expand Show data source
Flash Point
35 °C expand Show data source
35°C(95°F) expand Show data source
36 °C expand Show data source
95 °F expand Show data source
96.8 °F expand Show data source
Density
1.369 expand Show data source
1.369 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4405 expand Show data source
n20/D 1.44(lit.) expand Show data source
n20/D 1.441 expand Show data source
RTECS
AL8465000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2920 expand Show data source
UN2920 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
10-22-34 expand Show data source
10-22-34-68-63 expand Show data source
R:22 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H314 expand Show data source
H314-H318-H226-H341-H361-H302 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P310 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 2920 8/PG 2 expand Show data source
Purity
≥99.5% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
Cl2CHCN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214128 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 125954 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Undergoes alkylation with triethylborane using the hindered base potassium 2,6-di-tert-butylphenoxide (from 2,6-Di-tert-butylphenol, A17244): J. Am. Chem. Soc., 92, 5790 (1970).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle