2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-2-(1H-1,2,4-triazol-1-yl)butan-1-ol

• ChemBase ID: 157197
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: CC(C)(C)C(CCc1ccc(cc1)Cl)(CO)n1cncn1
• Canonical SMILES: OCC(C(C)(C)C)(n1ncnc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(10-21,20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
• InChIKey: UAJBSHCDOPGGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-2-(1H-1,2,4-triazol-1-yl)butan-1-ol
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-2-(1,2,4-triazol-1-yl)butan-1-ol
• Synonyms: 1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol; Tebuconazol; Tebuconazol; Folicur; 1-(4-氯苯基)-4,4-二甲基-3-(1H-1,2,4-三氮唑-1-基甲基)-3-戊醇; 戊唑醇; 戊唑醇

Database IDs

• CAS Number: 107534-96-3
• EC Number: 403-640-2
• MDL Number: MFCD00145350
• PubChem SID: 162251334; 24899119; 24862552
• PubChem CID: 16212339

CALCULATED PROPERTIES

• Acid pKa: 14.593706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6918702
• LogD (pH = 7.4): 3.692069
• Log P: 3.6920717
• Molar Refractivity: 96.9033 cm^3
• Polarizability: 32.9063 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: XZ4803270
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-22-51/53
• Safety Statements: 22-36/37-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H361d-H411
• GHS Precautionary statements: P273-P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, 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): C16H22ClN3O

DETAILS

Sigma Aldrich - 32013

Legal Information
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