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110-61-2 molecular structure
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butanedinitrile

ChemBase ID: 104645
Molecular Formular: C4H4N2
Molecular Mass: 80.08796
Monoisotopic Mass: 80.03744814
SMILES and InChIs

SMILES:
N#CCCC#N
Canonical SMILES:
N#CCCC#N
InChI:
InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2
InChIKey:
IAHFWCOBPZCAEA-UHFFFAOYSA-N

Cite this record

CBID:104645 http://www.chembase.cn/molecule-104645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butanedinitrile
IUPAC Traditional name
succinonitrile
Synonyms
Deprelin
Dicyanoethane
Ethylene cyanide
Butanedinitrile
1,2-Dicyanoethane
Succinonitrile
SUCCINONITRILE
butanedinitrile
1,2-二氰基乙烷
丁二腈
CAS Number
110-61-2
EC Number
203-783-9
MDL Number
MFCD00001949
Beilstein Number
1098380
Merck Index
148872
PubChem SID
24849897
162091909
PubChem CID
8062
Chemspider ID
21106481
MeSH Name
succinonitrile
Unique Ingredient Identifier
1R479O92DO
Wikipedia Title
Succinonitrile

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.28258523  LogD (pH = 7.4) -0.28258523 
Log P -0.28258523  Molar Refractivity 21.4956 cm3
Polarizability 7.803686 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)
Solubility
130 g L-1 in water expand Show data source
methanol: soluble0.1 g/mL, clear, colorless expand Show data source
Apperance
Colorless, waxy crystals expand Show data source
Melting Point
49 - 56°C expand Show data source
50-54 °C expand Show data source
50-54 °C(lit.) expand Show data source
51.85 - 61.85°C (325 - 335 K) expand Show data source
52-56°C expand Show data source
53-55 °C expand Show data source
Boiling Point
265-267 °C(lit.) expand Show data source
265-267°C expand Show data source
266.05°C (539.2K) expand Show data source
Flash Point
113 °C expand Show data source
132°C(269°F) expand Show data source
235.4 °F expand Show data source
Density
0.985 g/mL at 25 °C(lit.) expand Show data source
985 mg mL-1 expand Show data source
Vapor Pressure
300 Pa (at 100 °C) expand Show data source
Hydrophobicity(logP)
-0.822 expand Show data source
Heat Capacity
145.60 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-2.2848–-2.2860 MJ mol-1 expand Show data source
Std enthalpy of formation
139.3–140.4 kJ mol-1 expand Show data source
Std molar entropy
191.59 J K-1 mol-1 expand Show data source
RTECS
WN3850000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
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
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
22-36/37/38 expand Show data source
R:22 expand Show data source
R22, R36/37/38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
9-36/37 expand Show data source
S:36/37/39 expand Show data source
S26, S36/37, S45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
LD50
450 mg kg-1 (oral, rat) expand Show data source
GHS Hazard statements
302, 315, 319, 335 expand Show data source
H301-H331-H312 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
261, 305+351+338 expand Show data source
P261-P301+P310-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥99.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
NCCH2CH2CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156688 external link
(Butanedinitrile)
Crystalline
MP Biomedicals - 05202044 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 160962 external link
Packaging
25, 100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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