tert-butyl N-(cyanomethyl)carbamate

HCID 545844

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Basic information

CAS: 85363-04-8
Standard SMILES: CC(C)(C)OC(=O)NCC#N
InChIKey: SMZKPZXYDDZDJG-UHFFFAOYSA-N
Molecular formula: C7H12N2O2
Average molar mass: 156.18 g/mol
Monoisotopic mass: 156.08987762

Names & identifiers

Preferred name: tert-butyl N-(cyanomethyl)carbamate
IUPAC: tert-butyl N-(cyanomethyl)carbamate
English name: N-(tert-Butoxycarbonyl)-2-aminoacetonitrile
Molecular formula: C7H12N2O2
Molecular weight: 156.18

Names & synonyms

tert-butyl N-(cyanomethyl)carbamateRefChem:896365628-799-785363-04-8N-(tert-Butoxycarbonyl)-2-aminoacetonitrile2-(Boc-amino)acetonitriletert-Butyl (cyanomethyl)carbamateN-Boc-aminoacetonitrileMFCD00239390Carbamic acid, (cyanomethyl)-, 1,1-dimethylethyl estertert-Butyl cyanomethylcarbamate(N-Boc-amino)acetonitrile

Show more names

AKOS 91568BOC-GLY-NITRILEBOC-2-AMINOACETONITRILEN-BOC-2-AminoacetonitrileN-(ert-Butoxycarbonyl)-2-AminoacetonitrileN-(cyanomethyl)carbamic acid tert-butyl ester

SCHEMBL362933AKOS000280578N-(cyano-methyl)-carbamic acid tert-butyl esterN-(tert-Butoxycarbonyl)-2-aminoacetonitrile, 97%AM20110225Carbamic acid, N-(cyanomethyl)-, 1,1-dimethylethyl esterDTXSID50337999tert-Butyl cyanomethylcarbamate #

Database identifiers

CAS: 85363-04-8
PubChem CID: 545844
DTXSID: DTXSID50337999
EC Number: 628-799-7
Nikkaji: J875.410A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 62.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 53 · 53-57 °C(lit.)
Boiling point: 186 °C · 186 °C(lit.)
Density: 1.1832 · 1.1832 (rough estimate)
refractive index: 1.488 · 1.4880 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 9.96 · 9.96±0.46(Predicted)
form: solid
color: Brown
InChI: InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
InChIKey: SMZKPZXYDDZDJG-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCC#N
CAS DataBase Reference: 85363 · 85363-04-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2926907090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

UsesN-(tert-Butoxycarbonyl)-2-aminoacetonitrile may be used for the preparation of N-(tert-butoxycarbonyl)-2-aminoacetamidoxime, by reaction with hydroxylamine hydrochloride.

General DescriptionN-(tert-Butoxycarbonyl)-2-aminoacetonitrile is an organic building block.