5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

• ChemBase ID: 157748
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: CC1(CCC(C1(Cn1cncn1)O)Cc1ccc(cc1)Cl)C
• Canonical SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
• InChIKey: XWPZUHJBOLQNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol; 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol
• IUPAC Traditional name: metconazole
• Synonyms: 5-(4-Chlorophenylmethyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol; Metconazole; 5-((4-chlorophenyl)methyl)-2,2-dimethyl-1-(1h-1,2,4-triazol-1-ylmethyl)cyclopentanol; 5-(4-氯苯基)-2,2-二甲基-1-(1H-1,2,4-三唑-1-基甲基)环戊醇; 叶菌唑

Database IDs

• CAS Number: 125116-23-6
• MDL Number: MFCD01632341
• Beilstein Number: 8333708
• PubChem SID: 162251885; 24863610
• PubChem CID: 86210

CALCULATED PROPERTIES

• Acid pKa: 13.681697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5930865
• LogD (pH = 7.4): 3.5933154
• Log P: 3.5933187
• Molar Refractivity: 99.5727 cm^3
• Polarizability: 34.021168 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 60
• 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, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H22ClN3O

DETAILS

Sigma Aldrich - 37909

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