邻苯二酚 Pyrocatechol

概况

邻苯二酚化学式
  • 中文名称

    邻苯二酚; 邻二羟基苯; 苯-1,2-二酚; 儿茶酚; 焦儿茶酚; 1,2-二羟基苯; 焦性儿茶酚; 2-羟基苯酚

  • 英文名称

    Pyrocatechol; benzene-1,2-diol; pyrocatechol; catechol; cathecol; 1.2-dihydroxybenzene

  • 化学式

    C6H6O2

  • 分子量

    110.11

  • 分类属性

    脂肪醇六碳

  • 类药性

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编码系统

物化性质

  • 物理描述 Physical Description

    Solid; white; odorless. Sinks and mixes with water. (USCG, 1999)

  • 颜色/状态 Color Form

    Monoclinic tablets, prisms from toluene ... its aqueous solutions soon turn brown

  • 气味 Odor

    Faint characteristic odor

  • 味道 Taste

    Sweet and bitter taste

  • 沸点 Boiling Point

    245 °C

  • 熔点 Melting Point

    105 °C

  • 闪点 Flash Point

    260 °F (127 °C) (Closed cup)

  • 溶解度 Solubility

    461000 mg/L (at 25 °C)

  • 密度 Density

    1.344 at 68 °F (USCG, 1999)

  • 蒸气密度 Vapor Density

    3.79 (NTP, 1992) (Relative to Air)

  • 蒸汽压力 Vapor Pressure

    3X10-2 mm Hg at 20 °C (extrapolated)

  • 稳定性/保质期 Stability Shelf Life

    Discolors in air and light ... its aqueous solution soon turns brown.

  • 自燃温度 Autoignition Temperature

    510 °C

  • 分解 Decomposition

    Energy of decomposition (in range 260-420 °C) measured as 0.42 kJ/g by differential scanning calorimetry (DSC), and T-ait24 was determined as 207 °C by adiabatic Dewar tests, with an apparent energy of activation of 114 kJ/mol.

  • 气味阈值 Odor Threshold

    detection: 8.0 mg/L

  • 折光率 Refractive Index

    Index of refraction: 1.604 at 25 °C

  • 解离常数 Dissociation Constants

    pKa1 = 9.45; pKa2 = 12.8

  • 保留指数 Kovats Retention Index

    1199.8;1200.1;1197;1197;1219;1210;1201;1209.1;1208.2;1215

  • 其他实验性质 Other Experimental Properties

    BP: 221.5 °C at 400 mm Hg; 197.7 °C at 200 mm Hg; 176 °C at 100 mm Hg; 161.7 °C at 60 mm Hg; 134 °C at 20 mm Hg; 118.3 °C at 10 mm Hg; 104 °C at 5 mm Hg ... Volatile with steam

  • 辛醇/水分配系数 LogP

    0.88

  • 水溶性 Logs

    0.62

  • 大气OH速率常数 Atmospheric Oh Rate Constant

    1.04e-10 cm3/molecule*sec

  • 酸度系数/解离常数 pKa

    9.45 (at 25 °C)

  • 碰撞截面 Collision Cross Section

    114.5 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

计算性质

  • 辛醇/水分配系数 LogP

    0.9

  • 重原子数 Heavy atoms count

    8

  • 可旋转键数 Rotatable bond count

    0

  • 环数 Number of rings

    1

  • sp3杂化的碳原子比例 Carbon bond saturation (Fsp3)

    0

  • 拓扑面积 Polar surface area (Å)

    40.5

  • 氢给体数 Hydrogen bond donors count

    2

  • 氢受体数 Hydrogen bond acceptors count

    2

分类

ADME

吸收、分配和排泄
代谢
吸收、分配和排泄

Pyrocatechol is readily absorbed from the GI tract and through the intact skin of mice, and probably through the lungs ... Part of the catechol ... conjugates in the body with glucuronic, sulfuric, and other acids and is excreted in the urine, with a little "free" pyrocatechol. The conjugates hydrolyze easily in the urine with the liberation of the "free" catechol, which is oxidized by air with the formation of dark-colored substances that impart to the urine a "smokey" appearance.

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代谢

When mice were exposed to cigarette smoke containing radiolabeled pyrocatechol, pyrocatechol was distributed readily into the blood and tissues; 90% of the radioactivity was excreted in the urine within 24 hr.

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晶体信息

安全信息

  • 危险品标志

    Xn

  • WGK Germany

    2

  • 危险品运输编号

    UN 2811 6.1/PG 3

  • 海关编码

    2907291000

  • 危险标志

    GHS05;GHS06;GHS08

  • RTECS号

    UX1050000

  • 包装等级

    III

  • 危险类别

    6.1

  • 安全说明
    S22;S26;S37
  • 危险类别码
    R21/22;R36/38
  • 危险性描述
    H301 + H311;H315;H317;H318;H332;H341
  • 危险性防范说明
    P280;P301 + P310;P305 + P351 + P338;P312

SDS

提供商 修订日期 查看
Sigma Aldrich 2016-06-02 点击查看
Acros Organics 2014-09-10 点击查看
COMBI-BLOCKS 2019-12-13 点击查看
Fisher Scientific 2018-01-17 点击查看
ThermoFisher 2020-02-14 点击查看
GFS Chemicals 2015-08-19 点击查看
POCH 2005-05-12 点击查看
Science Lab 2013-05-21 点击查看
Sigma Aldrich 2021-10-26 点击查看
Fisher Scientific Company 点击查看
Fisher Scientific Company 点击查看
Fisher Scientific Company 点击查看