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Home> Encyclopedia > Hot Product Listed 5   > 5H-[1,2]Azaphospholo[2,1-b][1,3,5,2]oxadiazaphosphole-6,7-dicarboxylicacid, 3-benzoyl-2,3,8,8-tetrah...
122536-77-0 structure

5H-[1,2]Azaphospholo[2,1-b][1,3,5,2]oxadiazaphosphole-6,7-dicarboxylicacid, 3-benzoyl-2,3,8,8-tetrahydro-8,8-dimethyl-2,5,5-triphenyl-, dimethylester (9CI)

Iupac Name:tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate
CAS No.:122536-77-0
Molecular Weight:186.255
Molecular Formula:C13H11N2O3- (isomer)
Names and Identifiers
Synonyms

5H-[1,2]Azaphospholo[2,1-b][1,3,5,2]oxadiazaphosphole,3-benzoyl-2,3,8,8-tetrahydro-6,7-bis(methoxycarbonyl)-8,8-dimethyl-2,5,5-triphenyl- NSC 355155

Inchi
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1
InChkey
DQQJBEAXSOOCPG-SSDOTTSWSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC1CCNC1
Properties
Density
1.233
Melting Point
50℃
Vapour
0.00264mmHg at 25°C
Refractive Index
20 ° (C=1, EtOH)
Flash Point
531.2°C
HS Code
29339900
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26
HazardClass
8
PackingGroup
III
Transport
UN3259
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:186.255g/mol
  • Molecular Formula:C13H11N2O3-
  • Compound Is Canonicalized:True
  • Exact Mass:186.137
  • Monoisotopic Mass:186.137
  • Complexity:187
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.4A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:1
  • 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: AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADGzBgAQCCALABAAI AAAAGAAAAAAAAAAAAIAIAAEAQAAAwAAcAAAAFgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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