N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine

• ChemBase编号: 99674
• 分子式: C8H5BrF3NO
• 平均质量: 268.0306096
• 单一同位素质量: 266.95066045
• SMILES: Brc1cc(cc(c1)/C=N/O)C(F)(F)F
• Canonical SMILES: O/N=C/c1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO/c9-7-2-5(4-13-14)1-6(3-7)8(10,11)12/h1-4,14H
• InChIKey: IHTCFZSIRFGSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine; (E)-N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• IUPAC传统名: N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine; (E)-N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• 别名: 3-Bromo-5-(trifluoromethyl)benzaldehyde oxime 98%; 3-Bromo-5-(trifluoromethyl)benzaldehyde oxime

登记号

• CAS号: 876132-77-3
• MDL号: MFCD09998195; MFCD09475833
• PubChem SID: 162085932
• PubChem CID: 16655528

理论计算性质

• Acid pKa: 7.2629476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3344219
• LogD (pH = 7.4): 2.9693844
• Log P: 3.341829
• 摩尔折射率: 50.0602 cm^3
• 极化性: 17.987646 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%