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Home> Hot Product Listed P   > Phosphoramidothioicacid, amidino-, O,O-diethyl ester (7CI,8CI)
21087-64-9 structure

Phosphoramidothioicacid, amidino-, O,O-diethyl ester (7CI,8CI)

Iupac Name:4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
CAS No.:21087-64-9
Molecular Weight:214.287
Molecular Formula:C18H22O2 (isomer)
Names and Identifiers
Synonyms

2-diethoxyphosphinothioylguanidine AC1L3XKI brn 1868918 CTK8G5044 diethyl n-amidinophosphoramidothionate LS-107393 n-amidinophosphoramidothioic acid o,o-diethyl ester nsc 95203 nsc95203 nsc-95203 o,o-diethyl carbamimidoylphosphoramidothioate phosphoramidothioic acid, amidino-, o,o-diethyl ester phosphoramidothioic acid, amidino-, o,o-diethyl ester (8ci) phosphoramidothioic acid, n-amidino-, o,o-diethyl ester wln: muyzmps&o2&o2

Inchi
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
InChkey
FOXFZRUHNHCZPX-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)C1=NN=C(N(C1=O)N)SC
Properties
Melting Point
125℃
Boiling Point
608.6°Cat760mmHg
Vapour
0.000531mmHg at 25°C
Refractive Index
1.617
Flash Point
255.6°C
Safety and Handling
Risk Statements
R22;R50/53
Safety Statements
S2;S60;S61
Transport
UN3077 9/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:214.287g/mol
  • Molecular Formula:C18H22O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:214.089
  • Monoisotopic Mass:214.089
  • Complexity:316
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:96.4A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzoABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQYAAAADgiBgACDAAICAAgo AQEwMAAAAABAAAATIAEgAAAAABAAiAAEAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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