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Home> Hot Product Listed S   > smr000016294
1885-22-9 structure

smr000016294

Iupac Name:2-bromopropanedinitrile
CAS No.:1885-22-9
Molecular Weight:144.959
Molecular Formula:C25H18F3N5O3 (isomer)
Names and Identifiers
Synonyms

(z)-methyl 3-(2-methoxyethyl)-2-((2-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)acetyl)imino)-2,3-dihydrobenzo[d]thiazole-6-carboxylate AC1MMFG9 AKOS024588077 CHEMBL3193445 F0620-0353 HMS2608H22 MCULE-3535440073 methyl 3-(2-methoxyethyl)-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate MLS000091392 MLS000101728 MOLPORT-003-034-491 ZINC100825324

Inchi
InChI=1S/C3HBrN2/c4-3(1-5)2-6/h3H
InChkey
SFRZRFWPESUWKP-UHFFFAOYSA-N
Canonical Smiles
C(#N)C(C#N)Br
Properties
Melting Point
65-66℃
Vapour
4.39mmHg at 25°C
Refractive Index
1.51
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:144.959g/mol
  • Molecular Formula:C25H18F3N5O3
  • Compound Is Canonicalized:True
  • Exact Mass:143.932
  • Monoisotopic Mass:143.932
  • Complexity:106
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:47.6A^2
  • Heavy Atom Count:6
  • 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: AAADcQBDAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHABAAAAByACBAAAAAAAAAAAQ BAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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