Ethyl isocyanate

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CAS Number

109-90-0

MDL Number

MFCD00002042

Purity

=95%

Smiles

CCN=C=O

Storage Conditions

Store at 2-8°C

Chemical Information

Ethyl isocyanate

Ethyl isocyanate is an isocyanate having an ethyl group attached to the nitrogen.

CAS Number	109-90-0
PubChem CID	8022
IUPAC Name	isocyanatoethane
Molecular Formula	C3H5NO
Molecular Weight	71.08
XLogP	1.4
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	5
Formal Charge	0
Complexity	53

SMILES

CCN=C=O

InChI

InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3

InChIKey

WUDNUHPRLBTKOJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 109-90-0

CID: 8022

Formula: C3H5NO

MW: 71.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	71.08
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	71.037113783
Monoisotopic Mass	71.037113783
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	53.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR0473-01	2-Ethyl-6-methylphenyl isocyanate
OR1044013-01	Cyclohexanemethyl isocyanate
OR1023381-01	Allyl Isocyanate
OR1075226-01	Chlorosulfonyl isocyanate
OR11236-01	Phenylethyl isocyanate
OR1027418-01	Pentyl Isocyanate
OR450131-01	Cyclopropanecarbonyl isocyanate
OR30456-01	Benzyl isocyanate
OR912716	Benzoyl isocyanate
OR72519-01	Triallyl isocyanate

Catalog	Name
RG-E141523-01	Ethyl isocyanate
sc-230273	2-Ethyl-6-methylphenyl isocyanate
sc-222450	1- (1-Naphthyl) ethyl isocyanate
sc-264576	(±) -1- (4-Bromophenyl) ethyl isocyanate
sc-225345	2-Ethyl-6-isopropylphenyl isocyanate
sc-225060	2- (4-Biphenyl) ethyl isocyanate
JH466359	(S) - (-) -1- (3-Methoxyphenyl) Ethyl Isocyanate
sc-259377	2- (Thien-2-yl) ethyl isocyanate
sc-272168	(R) - (+) -1- (4-Bromophenyl) ethyl isocyanate
sc-272308	(S) - (-) -1- (4-Chlorophenyl) ethyl isocyanate