Tert-Butyl isocyanide

CAT: 0127-OR1029060-01Size: 5 mLDry Ice: NoHazardous: No

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CAS Number

7188-38-7

Synonyms

2-isocyano-2-methylpropane

MDL Number

MFCD00000002

Purity

98%

Smiles

CC(C)(C)[N+]#[C-]

Storage Conditions

Store at 2-8°C

Chemical Information

Tert-Butyl isocyanide

Tert-butylisonitrile is an isocyanide.

CAS Number	7188-38-7
PubChem CID	23577
IUPAC Name	2-isocyano-2-methylpropane
Molecular Formula	C5H9N
Molecular Weight	83.13
XLogP	0.9
Topological Polar Surface Area	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	6
Formal Charge	0
Complexity	77

SMILES

CC(C)(C)[N+]#[C-]

InChI

InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3

InChIKey

FAGLEPBREOXSAC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7188-38-7

CID: 23577

Formula: C5H9N

MW: 83.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	83.13
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	83.073499291
Monoisotopic Mass	83.073499291
Topological Polar Surface Area	4.4 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	77.8
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
OR1086815-01	Tert-butyl 3- (tert-butyl) benzoate
OR8491-01	4- (tert-Butyl) phenyl isocyanate
OR1055490-01	Tert-Butyl tert-butylcarbamate
OR1091695-01	Tert-butyl 3- (tert-butyl) -4-ethoxybenzoate
OR905550-01	Diphenylmethyl isocyanide
OR1014561-01	O-Tert-Butyl-L-Threonine Tert-Butyl Ester
OR1083342-01	Tert-butyl 3-bromo-5- (tert-butyl) benzoate
OR1087450-01	Tert-butyl 3- (4- (tert-butyl) phenyl) propiolate
OR1057155-01	Tert-Butyl propylcarbamate
OR1073126-01	Tert-Butyl pivaloylacetate

Catalog	Name
TRC-B689820-25G	tert-Butyl Isocyanide
sc-257203	Butyl isocyanide
sc-252429A	Benzyl isocyanide
TRC-T667500-5G	Tosylmethyl Isocyanide
FC60768-01	Cyclopentyl Isocyanide
JFA42007-01	Cycloheptyl isocyanide
sc-257272	Cyclohexyl isocyanide
AQ A4 0023-01	N-tert-butyl-N-[tert-butyl (tert-butylcarbamoyl) amino]formamide
033130-01	P -tert-Butyl Catechol (p-tert Butyl Pyrocatechol)
sc-295964A	O-tert-Butyl-L-threonine-tert-butyl ester