3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonitrile

• ChemBase编号: 82780
• 分子式: C12H12BrNO2
• 平均质量: 282.13318
• 单一同位素质量: 281.00514063
• SMILES: O1C(C)(C)C(C(c2cc(ccc12)C#N)O)Br
• Canonical SMILES: N#Cc1ccc2c(c1)C(O)C(C(O2)(C)C)Br
• InChI: InChI=1S/C12H12BrNO2/c1-12(2)11(13)10(15)8-5-7(6-14)3-4-9(8)16-12/h3-5,10-11,15H,1-2H3
• InChIKey: PKZZJLKUYUVLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
• IUPAC传统名: 3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonitrile
• 别名: 3-bromo-4-hydroxy-2,2-dimethylchromane-6-carbonitrile

登记号

• MDL号: MFCD00174232
• PubChem SID: 162069899
• PubChem CID: 2779078

理论计算性质

• Acid pKa: 13.042989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.399467
• LogD (pH = 7.4): 2.399466
• Log P: 2.399467
• 摩尔折射率: 63.8139 cm^3
• 极化性: 24.675716 Å^3
• 极化表面积: 53.25 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true