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Home> Hot Product Listed P   > Pregn-20-yn-3-one,17-hydroxy-, O-(4-nitrophenyl)oxime, (5a,17a)- (9CI)
15145-37-6 structure

Pregn-20-yn-3-one,17-hydroxy-, O-(4-nitrophenyl)oxime, (5a,17a)- (9CI)

Iupac Name:1-(2-chloroethyl)-3-(3,4-dichlorophenyl)urea
CAS No.:15145-37-6
Molecular Weight:267.534
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

(17R)-17-Hydroxy-5α-pregn-20-yn-3-one O-(p-nitrophenyl)oxime

Inchi
InChI=1S/C9H9Cl3N2O/c10-3-4-13-9(15)14-6-1-2-7(11)8(12)5-6/h1-2,5H,3-4H2,(H2,13,14,15)
InChkey
NAGCPPYNSJHGKC-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1NC(=O)NCCCl)Cl)Cl
Properties
Melting Point
120-122
Boiling Point
127-129 °C (15 mmHg)
Vapour
3.44E-05mmHg at 25°C
Refractive Index
1.608
Safety and Handling
HazardClass
IRRITANT
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:267.534g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:265.978
  • Monoisotopic Mass:265.978
  • Complexity:216
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Heavy Atom Count:15
  • 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
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