2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase ID: 157762
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: CC(C1CC1)C(Cn1cncn1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
• InChI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
• InChIKey: UFNOUKDBUJZYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC Traditional name: cyproconazole
• Synonyms: Cyproconazol; 2-(4-Chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol; 环唑醇

Database IDs

• CAS Number: 94361-06-5
• MDL Number: MFCD01678672
• Beilstein Number: 8396421
• PubChem SID: 24869726; 162251899
• PubChem CID: 86132

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8486993
• Log P: 2.848703
• Molar Refractivity: 90.4966 cm^3
• Polarizability: 30.418428 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.335558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8484724

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: XZ4803250
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-22-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H361-H410
• GHS Precautionary statements: P273-P281-P501
• 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

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Description: mixture of diastereomers
• Empirical Formula (Hill Notation): C15H18ClN3O

DETAILS

Sigma Aldrich - 46068

Legal Information
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