Home > Compound List > Compound details
150760-95-5 molecular structure
click picture or here to close

cyanomethyl formate

ChemBase ID: 150286
Molecular Formular: C3H3NO2
Molecular Mass: 85.06142
Monoisotopic Mass: 85.01637834
SMILES and InChIs

SMILES:
C(C#N)OC=O
Canonical SMILES:
C(C#N)OC=O
InChI:
InChI=1S/C3H3NO2/c4-1-2-6-3-5/h3H,2H2
InChIKey:
ZFLAEHBSVFWEHW-UHFFFAOYSA-N

Cite this record

CBID:150286 http://www.chembase.cn/molecule-150286.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyanomethyl formate
IUPAC Traditional name
cyanomethyl formate
Synonyms
Cyanomethyl formate
(Formyloxy)acetonitrile
氰甲基蚁酸酯
甲酸氰甲酯
CAS Number
150760-95-5
MDL Number
MFCD00661077
Beilstein Number
1741714
PubChem SID
24868826
162244447
PubChem CID
4205685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4205685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5902182  LogD (pH = 7.4) -0.5902182 
Log P -0.5902182  Molar Refractivity 17.9862 cm3
Polarizability 6.9984612 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
173 °C(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
1.187 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.407 expand Show data source
n20/D 1.407(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (T) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
HCOOCH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 453579 external link
Packaging
5 mL in glass bottle
Sigma Aldrich - 47764 external link
Other Notes
Reagent for the chemoselective formylation of amines and alcohols1,2

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