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4814-80-6 molecular structure
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N-(cyanomethyl)acetamide

ChemBase ID: 152834
Molecular Formular: C4H6N2O
Molecular Mass: 98.10324
Monoisotopic Mass: 98.04801282
SMILES and InChIs

SMILES:
CC(=O)NCC#N
Canonical SMILES:
CC(=O)NCC#N
InChI:
InChI=1S/C4H6N2O/c1-4(7)6-3-2-5/h3H2,1H3,(H,6,7)
InChIKey:
LHWCUMYXUCPQSZ-UHFFFAOYSA-N

Cite this record

CBID:152834 http://www.chembase.cn/molecule-152834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(cyanomethyl)acetamide
IUPAC Traditional name
N-(cyanomethyl)acetamide
Synonyms
AAN
2-(Acetamido)acetonitrile
Aceturic acid nitrile
N-(Cyanomethyl)acetamide
2-(乙酰胺基)乙腈
醋尿酸腈
N-(氰甲基)乙酰胺
CAS Number
4814-80-6
MDL Number
MFCD00019815
Beilstein Number
1700811
PubChem SID
24888148
162246977
PubChem CID
354969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
83845 external link Add to cart Please log in.
Data Source Data ID
PubChem 354969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 24.4265 cm3 Polarizability 9.20643 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.149221 
H Acceptors H Donor
LogD (pH = 5.5) -1.271542  LogD (pH = 7.4) -1.333145 
Log P -1.2706801 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-73 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (CHN) expand Show data source
Linear Formula
CH3CONHCH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 83845 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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