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4-methyl-3-(propan-2-yl)-4h-1,2,4-triazole structure
4-methyl-3-(propan-2-yl)-4h-1,2,4-triazole structure

4-methyl-3-(propan-2-yl)-4h-1,2,4-triazole

Iupac Name:[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane
CAS No.: 133545-16-1
Molecular Weight:582.62
Modify Date.: 2022-02-28 17:36
1. Names and Identifiers
1.1 Name
4-methyl-3-(propan-2-yl)-4h-1,2,4-triazole
1.2 Synonyms

4H-1,2,4-Triazole, 4-methyl-3-(1-methylethyl)- 4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole AC1Q1OYS AKOS017476647 EN300-64087 NE16012 ZINC57217744

1.3 CAS No.
133545-16-1
1.4 CID
4246603
1.5 Molecular Formula
C29H29N5O4S (isomer)
1.6 Inchi
InChI=1S/C38H32O2P2/c1-39-33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)38-34(40-2)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3
1.7 InChkey
KRJVQCZJJSUHHO-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C(=CC=C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(C=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6)OC
1.9 Isomers Smiles
COC1=C(C(=CC=C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(C=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6)OC
2. Properties
3.1 Melting point
213-216 °C
3.1 Vapour pressure
4.05E-16mmHg at 25°C
3.1 Precise Quality
582.18800
3.1 PSA
45.64000
3.1 logP
6.88720
3.1 pKa
3.36±0.10(Predicted)
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
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: 582.62g/mol
  • Molecular Formula: C29H29N5O4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 8.9
  • Exact Mass: 582.18775425
  • Monoisotopic Mass: 582.18775425
  • Complexity: 667
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 18.5
  • Heavy Atom Count: 42
  • 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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