2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile

• ChemBase ID: 128479
• Molecular Formular: C15H17ClN4
• Molecular Mass: 288.77528
• Monoisotopic Mass: 288.11417424
• SMILES: CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1
• Canonical SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
• InChI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
• InChIKey: HZJKXKUJVSEEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile
• IUPAC Systematic name: 2-(4-Chlorophenyl)-2-(1''H-1,2,4-triazol-1-ylmethyl)hexanenitrile
• IUPAC Traditional name: myclobutanil
• Synonyms: Myclobutanil; 2-(4-Chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile; Myclobutanil; Myclobutanil; Systhane; 腈菌唑; 腈菌唑; 2-(4-氯苯基)-2-(1H,1,2,4-三唑-1-甲基)己腈

Database IDs

• CAS Number: 88671-89-0
• EC Number: 410-400-0
• MDL Number: MFCD00144818
• Beilstein Number: 7138849
• PubChem SID: 24861179; 162222786; 24898942
• PubChem CID: 6336
• Chemspider ID: 6096
• KEGG ID: C18477
• MeSH Name: Systhane
• Wikipedia Title: Myclobutanil

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.65785
• LogD (pH = 7.4): 3.6580834
• Log P: 3.6580863
• Molar Refractivity: 91.6771 cm^3
• Polarizability: 30.443422 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 142 mg dm^-3 in water
• Apperance: Pale, yellow, translucent crystals
• Melting Point: 63 - 68°C
• Boiling Point: 202 - 208°C (at 130 Pa)
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: XZ5257000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-22-36-51/53; R22, R36, R51/53, R63
• Safety Statements: 36/37-46-61; S36/37, S46, S61
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS health hazard; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: 302, 319, 361, 411; H302-H319-H361d-H411
• GHS Precautionary statements: 273, 281, 305+351+338; P273-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C15H17ClN4

DETAILS

Sigma Aldrich - 34360

Legal Information
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