2-Acetoxyisosuccinodinitrile
Basic information
- CAS
7790-01-4- Standard SMILES
CC(=O)OC(C)(C#N)C#N- InChIKey
OSNAAKXQIFQLNS-UHFFFAOYSA-N- Molecular formula
- C6H6N2O2
- Average molar mass
- 138.12 g/mol
- Monoisotopic mass
- 138.04292744
Names & identifiers
- Preferred name
- 2-Acetoxyisosuccinodinitrile
- IUPAC
- 1,1-dicyanoethyl acetate
- English name
- 1,1-DICYANOETHYL ACETATE
- Molecular formula
- C6H6N2O2
- Molecular weight
- 138.12
Names & synonyms
1,1-Dicyanoethyl acetate7790-01-42-AcetoxyisosuccinodinitrilePropanedinitrile, (acetyloxy)methyl-alpha,alpha-Dicyanoethyl acetateMethylacetoxymalonitrile1-Acetoxy-1,1-dicyanoethane1-Acetoxxy-1,1-dicyanoethaneMethylacetoxymalononitrileTARTRONONITRILE, METHYL-, ACETATE (ester)Acetic acid 1,1-dicyanoethyl esterNSC 6394
Show more names
α,α-dicyanoethyl acetateaceticacid1,1-dicyanoethylesteralpha,alpha-dicyanoethylacetate
.alpha.,.alpha.-Dicyanoethyl acetate3C44AJ00CS(Acetyloxy)methylpropanedinitrileNSC-6394Malononitrile, hydroxymethyl-, acetate (ester)EINECS 232-195-51,1-Dikyanethylester kyseliny octoveBRN 1763912
Database identifiers
- CAS
7790-01-4- PubChem CID
- 24626
- DTXSID
DTXSID10228531- UNII
- 3C44AJ00CS
- EC Number
- 232-195-5
- Nikkaji
- J130.118G
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 69 · 69-71 °C(lit.)
- Boiling point
- 253.51 °C · 253.51°C (rough estimate)
- Density
- 1.3471 · 1.3471 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- form
- solid
- BRN
- 1763912 · 1763912
- InChI
- 1S/C6H6N2O2/c1-5(9)10-6(2,3-7)4-8/h1-2H3
- InChIKey
- OSNAAKXQIFQLNS-UHFFFAOYSA-N
- SMILES
- CC(=O)OC(C)(C#N)C#N
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 C44AJ00CS · 3C44AJ00CS
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H331-H310-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- WW9100000
- ridadr
- UN 3439 6.1/PG 2
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 22-26-36/37/39-45
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H301+H331-H310-H315-H319-H335
Chemistry & industry
Applications
Usesα,α-Dicyanoethyl acetate may be used as a selective N-acetylation agent.
Uses1,1-DICYANOETHYL ACETATE may be used as a selective N -acetylation agent.
Suppliers
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Related reactions
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Compound notes
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