4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile

• ChemBase ID: 157099
• Molecular Formular: C19H17ClN4
• Molecular Mass: 336.81808
• Monoisotopic Mass: 336.11417424
• SMILES: c1ccc(cc1)C(CCc1ccc(cc1)Cl)(Cn1cncn1)C#N
• Canonical SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
• InChIKey: RQDJADAKIFFEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile
• IUPAC Traditional name: fenbuconazole
• Synonyms: Fenbuconazol; 腈苯唑

Database IDs

• CAS Number: 114369-43-6
• EC Number: 406-140-2
• MDL Number: MFCD01632336
• Beilstein Number: 8333667
• PubChem SID: 24899160; 162251236; 24869780
• PubChem CID: 86138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3470855
• LogD (pH = 7.4): 4.3473186
• Log P: 4.3473215
• Molar Refractivity: 107.1711 cm^3
• Polarizability: 36.34719 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ5257500
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C19H17ClN4

DETAILS

Sigma Aldrich - 31654

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 46096

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH