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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

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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: C_₂₉H_₂₉N_₅O_₄S
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Vapour pressure

3.1 Precise Quality

3. Safety and Handling

4.1 WGK Germany

5.Computational chemical data

6.Recommended Suppliers