N-(Cyanomethyl)acetamide
Basic information
- CAS
4814-80-6- Standard SMILES
CC(=O)NCC#N- InChIKey
LHWCUMYXUCPQSZ-UHFFFAOYSA-N- Molecular formula
- C4H6N2O
- Average molar mass
- 98.1 g/mol
- Monoisotopic mass
- 98.04801282
Names & identifiers
- Preferred name
- N-(Cyanomethyl)acetamide
- IUPAC
- N-(cyanomethyl)acetamide
- English name
- N-(Cyanomethyl)acetamide
- Molecular formula
- C4H6N2O
- Molecular weight
- 98.1
Names & synonyms
N-(Cyanomethyl)acetamide4814-80-6DTXSID50326661RefChem:162331DTXCID40277774610-412-8Acetamide, N-(cyanomethyl)-MFCD00019815Aceturic acid nitrile2-(Acetamido)acetonitrileNSC607751(acetylamino)-acetonitrile
Show more names
N-Acetylglycinonitrile2-methyl-1,3-thiazole-13-carboxylic acid=97.0% (Chn)">n-(cyanomethyl)acetamide >=97.0% (Chn)2-(Acetamido)acetonitrile, AAN, Aceturic acid nitrile
SCHEMBL1656918SCHEMBL7829757ALBB-022348AKOS010115715NSC-607751LS-06948N-(Cyanomethyl)acetamide, >=97.0% (CHN)E84005
Database identifiers
- CAS
4814-80-6- PubChem CID
- 354969
- DTXSID
DTXSID50326661- EC Number
- 610-412-8
- Nikkaji
- J1.028.784G
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Melting point
- 73 · 73-80 °C
- Boiling point
- 195 · 195-197 °C(Press: 3 Torr)
- Density
- 1.044 · 1.044±0.06 g/cm3(Predicted)
- pka
- 13.53 · 13.53±0.46(Predicted)
- form
- solid
- BRN
- 1700811 · 1700811
- InChI
- 1S/C4H6N2O/c1-4(7)6-3-2-5/h3H2,1H3,(H,6,7)
- InChIKey
- LHWCUMYXUCPQSZ-UHFFFAOYSA-N
- SMILES
- CC(=O)NCC#N
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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