1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole

• ChemBase ID: 157933
• Molecular Formular: C13H15Cl2N3
• Molecular Mass: 284.1843
• Monoisotopic Mass: 283.06430286
• SMILES: CCCC(Cn1cncn1)c1ccc(cc1Cl)Cl
• Canonical SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
• InChI: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
• InChIKey: WKBPZYKAUNRMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole
• IUPAC Traditional name: penconazole
• Synonyms: Penconazol; 戊菌唑

Database IDs

• CAS Number: 66246-88-6
• EC Number: 266-275-6
• MDL Number: MFCD00078737
• Beilstein Number: 541488
• PubChem SID: 24862275; 162252069
• PubChem CID: 91693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1896777
• LogD (pH = 7.4): 4.189917
• Log P: 4.18992
• Molar Refractivity: 86.7863 cm^3
• Polarizability: 28.653065 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: XZ4615000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H15Cl2N3

DETAILS

Sigma Aldrich - 36189

Legal Information
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