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

• ChemBase编号: 136473
• 分子式: C16H22ClN3O
• 平均质量: 310.79634451
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4,4-bis(^1^3C)methyl-3-(1H-1,2,4-triazol-1-ylmethyl)(5-^1^3C)pentan-3-ol
• IUPAC传统名: 1-(4-chlorophenyl)-4,4-bis(^1^3C)methyl-3-(1,2,4-triazol-1-ylmethyl)(5-^1^3C)pentan-3-ol
• 别名: Tebuconazol-(trimethyl-13C3)

登记号

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

理论计算性质

• Acid pKa: 13.862379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6918397
• LogD (pH = 7.4): 3.6920686
• Log P: 3.6920717
• 摩尔折射率: 96.9033 cm^3
• 极化性: 32.906563 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >100 °C; >212 °F
• 质量偏移: M+3

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-22-51/53
• 安全公开号: 22-36/37-61
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H361d-H411
• GHS警示性声明: P273-P281

产品相关信息

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

详细说明

Sigma Aldrich - 738379

包装
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.