1-(4-chlorophenyl)-4,4-bis(13C)methyl-3-(1H-1,2,4-triazol-1-ylmethyl)(5-13C)pentan-3-ol

• ChemBase ID: 136473
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 310.79634451
• Monoisotopic Mass: 310.15520453
• SMILES: [13CH3]C([13CH3])([13CH3])C(CCc1ccc(cc1)Cl)(Cn1cncn1)O
• Canonical SMILES: Clc1ccc(cc1)CCC(C([13CH3])([13CH3])[13CH3])(Cn1cncn1)O
• InChI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i1+1,2+1,3+1
• InChIKey: PXMNMQRDXWABCY-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4,4-bis(^1^3C)methyl-3-(1H-1,2,4-triazol-1-ylmethyl)(5-^1^3C)pentan-3-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)-4,4-bis(^1^3C)methyl-3-(1,2,4-triazol-1-ylmethyl)(5-^1^3C)pentan-3-ol
• Synonyms: Tebuconazol-(trimethyl-13C3)

Database IDs

• MDL Number: MFCD19687036
• PubChem SID: 162230743
• PubChem CID: 71309841

CALCULATED PROPERTIES

• Acid pKa: 13.862379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6918397
• LogD (pH = 7.4): 3.6920686
• Log P: 3.6920717
• Molar Refractivity: 96.9033 cm^3
• Polarizability: 32.906563 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
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 310.77 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C13H22ClN3O

DETAILS

Sigma Aldrich - 738379

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.