CAS 22815-62-9 tert-butyl N-(prop-2-en-1-yl)carbamate (HCID 4067274)

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Basic information

CAS: 22815-62-9
Standard SMILES: C=CCNC(=O)OC(C)(C)C
InChIKey: AWARHXCROCWEAK-UHFFFAOYSA-N
Molecular formula: C8H15NO2
Average molar mass: 157.21 g/mol
Monoisotopic mass: 157.11027872

Names & identifiers

Preferred name: tert-butyl N-(prop-2-en-1-yl)carbamate
IUPAC: tert-butyl N-prop-2-enylcarbamate
English name: tert-Butyl N-allylcarbamate
Molecular formula: C8H15NO2
Molecular weight: 157.21

Names & synonyms

78888-18-3tert-butyl N-(prop-2-en-1-yl)carbamateRefChem:896387693-046-1tert-Butyl allylcarbamatetert-Butyl N-allylcarbamateTert-butyl N-prop-2-enylcarbamateMFCD00191870N-Boc-allylamine22815-62-9t-butyl N-allylcarbamateCarbamic acid, 2-propenyl-, 1,1-dimethylethyl ester

Show more names

N-Boc-3-aminopropeneALLYL-CARBAMIC ACID TERT-BUTYL ESTERN-tert-butoxycarbonylprop-2-en-1-amineert-ButylallylcarbamateAzacitidine Impurity 53N-ALLYL-T-BUTYLCARBAMATEN-Tert-Butyl-Allylcarbamate

N-Allylcarbamic Acid tert-Butyl Estertert-ButylallylcarbamateSCHEMBL262291SCHEMBL410817SCHEMBL557457SCHEMBL3853568N-tertbutoxycarbonyl allyl amineDTXSID30945490

Database identifiers

CAS: 22815-62-9、78888-18-3
PubChem CID: 4067274
DTXSID: DTXSID30945490
EC Number: 693-046-1
Nikkaji: J324.064I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 36 · 36-38 °C (lit.)
Boiling point: 48 · 48-50°C/0.3mm
Density: 0.938 g/mL · 0.938 g/mL at 25 °C (lit.)
refractive index: 1.472 · 1.4720 (estimate)
Flash point: 175 °F · 175 °F
storage temp.: Inert atmosphere,Room Temperature
pka: 12.6 · 12.60±0.46(Predicted)
form: Low Melting Solid
color: Colorless
Water Solubility: Insoluble in water. Soluble in methanol.
InChI: InChI=1S/C8H15NO2/c1-5-6-9-7(10)11-8(2,3)4/h5H,1,6H2,2-4H3,(H,9,10)
InChIKey: AWARHXCROCWEAK-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCC=C
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07,GHS09

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29241990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H411
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P273-P301+P312-P391-P501

Chemistry & industry

Applications

Usestert-Butyl N-allylcarbamate is used in the synthesis of isoxazolidines. Synthesis of 5-substituted thiazolidin-2-ones is from the reaction of xanthates and tert-butyl N-allylcarbamates .