Home > Compound List > Compound details
764-42-1 molecular structure
click picture or here to close

but-2-enedinitrile

ChemBase ID: 105028
Molecular Formular: C4H2N2
Molecular Mass: 78.07208
Monoisotopic Mass: 78.02179807
SMILES and InChIs

SMILES:
N#C/C=C/C#N
Canonical SMILES:
N#C/C=C/C#N
InChI:
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H
InChIKey:
KYPOHTVBFVELTG-UHFFFAOYSA-N

Cite this record

CBID:105028 http://www.chembase.cn/molecule-105028.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-2-enedinitrile
(2E)-but-2-enedinitrile
IUPAC Traditional name
but-2-enedinitrile
2-butenedinitrile, (E)-
Synonyms
FUMARONITRILE
trans-1,2-Dicyanoethylene
Fumaronitrile
trans-2-Butenedinitrile
反式-1,2-二氰基乙烯
反丁烯二腈
富马酸腈
CAS Number
764-42-1
EC Number
212-122-3
MDL Number
MFCD00001928
Beilstein Number
969245
PubChem SID
162092282
24847987
24871650
PubChem CID
637930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40831673  LogD (pH = 7.4) 0.40831673 
Log P 0.40831673  Molar Refractivity 22.5656 cm3
Polarizability 7.5550866 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-95 °C(lit.) expand Show data source
94-99°C expand Show data source
Boiling Point
186 °C(lit.) expand Show data source
186°C expand Show data source
Density
0.94 expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
LT2300000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
3439 expand Show data source
UN3439 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
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
23/25 expand Show data source
25 expand Show data source
R:25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
36-45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H331 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P311 expand Show data source
P261-P311 expand Show data source
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3439 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
NCCH=CHCN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207909 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 131016 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 47980 external link
Other Notes
Precursor of the corresponding amidate, a cross-linking agent for modifying proteins via amidation according to Davies and Stark1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle