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Home> Hot Product Listed 1   > 1H-1,2,4-Triazole-1-butanamide,b-(2,4-difluorophenyl)-a,a-difluoro-b-hydroxy-, (bR)-
124937-52-6 structure

1H-1,2,4-Triazole-1-butanamide,b-(2,4-difluorophenyl)-a,a-difluoro-b-hydroxy-, (bR)-

Iupac Name:(2S,3S)-1,4-dihydroxy-1,4-dioxobutane-2,3-diolate;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydron
CAS No.:124937-52-6
EINECS(EC#): 203-278-3
Molecular Weight:475.582
Molecular Formula:C16H12BR3N5 (isomer)
Names and Identifiers
Synonyms

1H-1,2,4-Triazole-1-butanamide,b-(2,4-difluorophenyl)-a,a-difluoro-b-hydroxy-, (R)- T 8581

Inchi
InChI=1S/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1
InChkey
ZVWTZIIVXMNVTB-QKSQPQDESA-P
Canonical Smiles
[H+].[H+].CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(C(C(=O)O)[O-])(C(=O)O)[O-]
Isomers Smiles
CC1=CC(=C(C=C1)O)[C@@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2.[C@@H]([C@H](C(=O)O)
O)(C(=O)O)O
Properties
Melting Point
205-210℃
Boiling Point
353.9°Cat760mmHg
Vapour
1.97E-08mmHg at 25°C
Alpha
54625 +36.0°
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S36/37
Transport
UN 2811 6.1 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:475.582g/mol
  • Molecular Formula:C16H12BR3N5
  • Compound Is Canonicalized:True
  • Exact Mass:475.257
  • Monoisotopic Mass:475.257
  • Complexity:474
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:144A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
  • CACTVS Substructure Key Fingerprint: AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADTzhmAYyDoMAAgCI AiDSCAICAAAgIAAIiAFOCIgJJjaCkRKEcAAl4BGJmAfT0OIOoAACAAAIAABAAAQAABAAAAAAAAAA AA==
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