2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 68861
• 分子式: C7H5NO2
• 平均质量: 135.1201
• 单一同位素质量: 135.03202841
• SMILES: o1c(=O)[nH]c2c1cccc2
• Canonical SMILES: O=c1oc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: O-phenylene carbamate; 2,3-dihydro-1,3-benzoxazol-2-one
• 别名: 2-羟基苯并噁唑; 2-苯并噁唑酮; 2-Hydroxybenzoxazole; 2-Benzoxazolinone; BENZOXAZOLONE; benzo[d]oxazol-2(3H)-one; Benzoxazolin-2-one; 1,3-Benzoxazol-2(3H)-one; 2,3-Dihydro-2-oxo-1,3-benzoxazole; 2-Benzoxazolinone; 2,3-dihydro-1,3-benzoxazol-2-one; 2-Benzoxazolol; 2(3H)-Benzoxazolone

登记号

• CAS号: 59-49-4; 22876-17-1
• EC号: 200-430-0
• MDL号: MFCD00005716
• Beilstein号: 119481
• PubChem SID: 24847836; 24849654; 162034591
• PubChem CID: 6043

理论计算性质

• Acid pKa: 9.484334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3315839
• LogD (pH = 7.4): 1.328243
• Log P: 1.3316267
• 摩尔折射率: 36.2642 cm^3
• 极化性: 13.32622 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137-139 °C(lit.); 137-140 °C; 139-140°C
• 闪点: 160 °C; 160°C(320°F); 320 °F

安全信息

• 保存注意事项: Harmful; IRRITANT
• RTECS编号: DM4905000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22; 20/22
• 安全公开号: 36; 9-36
• TSCA收录: false; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H332; H302-H312-H332
• GHS警示性声明: P261-P301+P310-P321-P304+P340-P405-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... CYP1A2(1544)
• 生物活性机理: alpha-Amylase inhibitor

产品相关信息

• 纯度: ≥97.0% (GC); 95+%; 97%; 98%
• 级别: purum
• 生物来源: Found in rye seedlings
• 应用领域: Allelopatic; Protozoacide
• Empirical Formula (Hill Notation): C7H5NO2

详细说明

MP Biomedicals - 05208592

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 157058

包装
25, 100 g in poly bottle

参考文献

• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 698A, (ir)
• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 198A, (nmr)
• Sandmeyer, T., Ber., 1886, 19, 564, (synth)
• Seidel, P., J. Prakt. Chem., 1890, 42, 455, (deriv)
• Williams, R.T., Biochem. J., 1947, 41, 1, (synth)
• Ellwood, J.V. et al., J.O.C., 1967, 32, 2956, (deriv)
• Nagai, T. et al., Bull. Chem. Soc. Jpn., 1973, 46, 2600, (deriv)
• Thompson, M.L., Can. J. Chem., 1973, 51, 3313, (ms)
• Hutchins, J.E.C. et al., J.A.C.S., 1973, 95, 2282, (uv)
• Llinares, J. et al., Can. J. Chem., 1979, 57, 937, (cmr, tautom)
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• Maleski, R.J. et al., J. Het. Chem., 1991, 28, 1937, (synth)
• Press, J.B. et al., J.O.C., 1992, 57, 6335, (synth)
• Patonay, T. et al., Synth. Commun., 1994, 24, 2507, (synth)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BDJ000