1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

• ChemBase ID: 158183
• Molecular Formular: C15H19Cl2N3O
• Molecular Mass: 328.23686
• Monoisotopic Mass: 327.0905176
• SMILES: CC(C)(C)C(C(Cc1ccc(cc1Cl)Cl)n1cncn1)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
• InChI: InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3
• InChIKey: URDNHJIVMYZFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
• IUPAC Traditional name: vigilex
• Synonyms: Diclobutrazol; 卞氯三唑醇

Database IDs

• CAS Number: 75736-33-3
• MDL Number: MFCD00144110
• PubChem SID: 162252319; 24862780
• PubChem CID: 53309

CALCULATED PROPERTIES

• Acid pKa: 14.013441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.98733
• LogD (pH = 7.4): 3.9875433
• Log P: 3.987546
• Molar Refractivity: 96.8877 cm^3
• Polarizability: 32.97256 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: XZ4804000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of stereo isomers
• Empirical Formula (Hill Notation): C15H19Cl2N3O

DETAILS

Sigma Aldrich - 36764

Legal Information
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