Methyl isocyanoacetate

CAT: 0127-OR54541-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR54541-01Size:1 g

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CAS Number

39687-95-1

MDL Number

MFCD00000006

Purity

95%

Smiles

COC(=O)C[N+]#[C-]

Storage Conditions

Store at 2-8°C

Chemical Information

Methyl isocyanoacetate

CAS Number	39687-95-1
PubChem CID	547815
IUPAC Name	methyl 2-isocyanoacetate
Molecular Formula	C4H5NO2
Molecular Weight	99.09
XLogP	-0.5
Topological Polar Surface Area	30.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	110

SMILES

COC(=O)C[N+]#[C-]

InChI

InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3

InChIKey

CRXFROMHHBMNAB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 39687-95-1

CID: 547815

Formula: C4H5NO2

MW: 99.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	99.09
XLogP3	-0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	99.032028402
Monoisotopic Mass	99.032028402
Topological Polar Surface Area	30.7 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	110
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
OR11142-01	Tert-Butyl isocyanoacetate
OR18110	Ethyl isocyanoacetate
PC2067	Methyl 4-fluorophenyl-2-isocyanatoacetate
OR1092028	Methyl 4-methyl-α-oxobenzeneacetate
OR26323	Methyl (methylthio) methyl sulphone
OR1055276-01	Methyl methoxy (methyl) carbamate
OR1047988-01	Methyl (chloromethyl) (methyl) carbamate
OR1032935-01	Methyl methyl-L-prolinate
OR25461	Methyl 4-[ (phenylthio) methyl]benzoate
OR1082153-01	Methyl α-hydroxy-α-methyl-4-phenoxybenzeneacetate

Catalog	Name
455932-01	Methyl Isocyanoacetate
TRC-E921325-2.5G	Ethyl Isocyanoacetate
275450-01	Ethyl-2-isocyanoacetate
sc-301576	Potassium 2-isocyanoacetate
FB32231-01	Tert-Butyl isocyanoacetate
263767-01	T-Butyl isocyanoacetate
AR-L05996-01	Methyl ?-methyl-4-[ (2-oxocyclopentyl) methyl]benzeneacetate
TRC-M294845-2.5G	Methyl Decanoate(Methyl Caprate)
CDA40203-01	Methyl acrylamidoglycolate methyl ester
1013001	METHYL TRIFLUOROMETHANESULFONATE (METHYL TRIFLATE )