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137743-46-5 molecular structure
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tert-butyl N-(2-isothiocyanatoethyl)carbamate

ChemBase ID: 153079
Molecular Formular: C8H14N2O2S
Molecular Mass: 202.27396
Monoisotopic Mass: 202.0775987
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCN=C=S
Canonical SMILES:
S=C=NCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H14N2O2S/c1-8(2,3)12-7(11)10-5-4-9-6-13/h4-5H2,1-3H3,(H,10,11)
InChIKey:
FWYDKMQRTRGCPC-UHFFFAOYSA-N

Cite this record

CBID:153079 http://www.chembase.cn/molecule-153079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-isothiocyanatoethyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-isothiocyanatoethyl)carbamate
Synonyms
tert-Butyl N-(2-isothiocyanatoethyl)carbamate
N-Boc-2-isothiocyanatoethylamine
N-(2-异硫氰酰基乙基)氨基甲酸叔丁酯
N-Boc-2-异硫氰酰基乙胺
CAS Number
137743-46-5
MDL Number
MFCD00674499
Beilstein Number
5331567
PubChem SID
24849503
162247219
PubChem CID
4219896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15524 external link Add to cart Please log in.
Data Source Data ID
PubChem 4219896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.517954  H Acceptors
H Donor LogD (pH = 5.5) 1.7647636 
LogD (pH = 7.4) 1.7647636  Log P 1.7647636 
Molar Refractivity 54.1519 cm3 Polarizability 21.254206 Å3
Polar Surface Area 50.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-96 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-42 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C8H14N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15524 external link
Application
Used in the synthesis of 2-alkylamino-1-imidazolines1,2
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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