2-methyl-2,3-dihydro-1-benzofuran-5-amine hydrobromide

• ChemBase编号: 144102
• 分子式: C9H12BrNO
• 平均质量: 230.10168
• 单一同位素质量: 229.01022601
• SMILES: CC1Cc2cc(ccc2O1)N.Br
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)N.Br
• InChI: InChI=1S/C9H11NO.BrH/c1-6-4-7-5-8(10)2-3-9(7)11-6;/h2-3,5-6H,4,10H2,1H3;1H
• InChIKey: SKPVWUMFMBANGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2,3-dihydro-1-benzofuran-5-amine hydrobromide
• IUPAC传统名: 2-methyl-2,3-dihydro-1-benzofuran-5-amine hydrobromide
• 别名: (2-Methyl-2,3-dihydro-1-benzofuran-5-yl)amine hydrobromide

登记号

• MDL号: MFCD11841308
• PubChem SID: 162238319
• PubChem CID: 45595344

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2754242
• LogD (pH = 7.4): 1.4405364
• Log P: 1.4431121
• 摩尔折射率: 44.95 cm^3
• 极化性: 16.859922 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H12BrNO

详细说明

Sigma Aldrich - CBR00712

Other Notes
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