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trans-β-chloro-p-bromostyrene oxide structure
trans-β-chloro-p-bromostyrene oxide structure

trans-β-chloro-p-bromostyrene oxide

Iupac Name:dicyclohexylphosphorylcyclohexane
CAS No.:13689-19-5
Molecular Weight:296.435
1. Names and Identifiers
1.1 Name
trans-β-chloro-p-bromostyrene oxide
1.2 Synonyms

(2S,3S)-2-(4-Bromo-phenyl)-3-chloro-oxirane

1.3 CAS No.
13689-19-5
1.4 CID
26187
1.5 Molecular Formula
C25H21INO2P (isomer)
1.6 Inchi
InChI=1S/C18H33OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2
1.7 InChkey
LEFPWWWXFFNJAA-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CCC(CC1)P(=O)(C2CCCCC2)C3CCCCC3
1.9 Isomers Smiles
C1CCC(CC1)P(=O)(C2CCCCC2)C3CCCCC3
2. Properties
3.1 Melting Point
155-157℃
3.2 Vapour
1.95E-08mmHg at 25°C
3.3 Refractive Index
1.492
3.4 Flash Point
°C
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-36/37/39
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN3464
4. 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

5. Computational chemical data
  • Molecular Weight:296.435g/mol
  • Molecular Formula:C25H21INO2P
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.8
  • Exact Mass:296.226902670
  • Monoisotopic Mass:296.226902670
  • Complexity:281
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:20
  • 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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