2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

• ChemBase ID: 127675
• Molecular Formular: C14H17Cl2N3O
• Molecular Mass: 314.21028
• Monoisotopic Mass: 313.07486754
• SMILES: CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
• Canonical SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
• InChI: InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
• InChIKey: STMIIPIFODONDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
• IUPAC Systematic name: 2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
• IUPAC Traditional name: hexaconazole
• Synonyms: Hexaconazole; (±)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-hexanol; Hexaconazol; α-Butyl-α-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol; (±)-Hexaconazole; Anvil L; Blin Exa; Canvil; Clortriafol; Contaf; Contaf 5EC; Contaf Plus; FD 4053; Flowmax 5SC; Hexaconazole; PC 1002; PP 523; R 154523; RS-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol; Ranvil; Sitara; TDP; (RS)-2-(2,4-二氯苯基)-1-(1H-1,2,4-三唑-1-基)-己-2-醇; 己唑醇

Database IDs

• CAS Number: 79983-71-4
• EC Number: 413-050-7
• MDL Number: MFCD00144441
• Beilstein Number: 8328399
• PubChem SID: 162221993; 24861166
• PubChem CID: 66461
• Chemspider ID: 59833
• KEGG ID: C18466
• MeSH Name: Hexaconazole
• Wikipedia Title: Hexaconazole

CALCULATED PROPERTIES

• Acid pKa: 13.348161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7088196
• LogD (pH = 7.4): 3.7090468
• Log P: 3.7090502
• Molar Refractivity: 92.6844 cm^3
• Polarizability: 31.218092 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystalline solid
• Melting Point: 111°C

Safety Information

• RTECS: XZ4803200
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-51/53; R22, R43, R51/53
• Safety Statements: 24-37-61; S24, S37, S61
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS07; GHS09
• GHS Signal Word: Warning
• LD50: 6071 mg/kg (oral, female rat)
• GHS Hazard statements: 302, 317, 411; H302-H317-H411
• GHS Precautionary statements: 273, 280; P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17Cl2N3O

DETAILS

Sigma Aldrich - 34348

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

Toronto Research Chemicals - H293555

Hexaconazole is a systematic fungicide of the triazole class. Hexaconazole has a broad spectrum antifungal activity and is commonly used in the control of apple, coffee and peanut diseases.

REFERENCES

• Brown, M.C. et al.: Bright. Crop Prot. Conf. Pest. Dis., 1, 229 (1988)
• Gozzo, F. et al.: Pest. Biochem. Physiol., 40, 68 (1988)