1,5-萘二磺酸 | 81-04-9

• 物质功能分类: 有机原料 - 有机硫化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: 1,5-萘二磺酸
• 中文别名: 萘-1,5-二磺酸；磺化吐氏酸；天蓝酸
• 英文名称: naphthalene-1,5-disulfonate
• 英文别名: 1,5-naphthalenedisulfonic acid；naphthalene-1,5-disulfonic acid；1,5-naphthalene disulfonate；1,5-nds；Hydron;naphthalene-1,5-disulfonate
• CAS: 81-04-9
• 化学式: C₁₀H₈O₆S₂
• 分子量: 288.302
• InChiKey: XTEGVFVZDVNBPF-UHFFFAOYSA-N

物化性质

• 熔点：
  242.5°C (rough estimate)
• 沸点：
  400.53°C (rough estimate)
• 密度：
  1.7040
• LogP：
  -0.94

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  126
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S22,S24/25,S26,S36/37/39,S45
• 危险类别码：
  R34
• WGK Germany：
  1
• 危险品运输编号：
  UN 2585
• 海关编码：
  2904100000
• 危险类别：
  8
• 包装等级：
  III
• 危险性防范说明：
  P260,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310
• 危险性描述：
  H314
• 储存条件：
  本品应密封、阴凉避光、干燥处保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,5-Naphthalenedisulfonic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1,5-Naphthalenedisulfonic acid
CAS number: 81-04-9

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C10H8O6S2
Molecular weight: 288.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

化学性质

白色片状结晶（带四分子结晶水）。熔点为240-245℃（无水物）。溶于水和乙醇，不溶于醚。

用途

用作染料的中间体。用于制造1,5-二羟基萘、氨基C酸等中间体；也可作为有机合成原料及染料中间体；还用于染料合成。

生产方法

由萘磺化而得。具体步骤如下：将20%发烟硫酸约500kg加入磺化锅内，在搅拌下于1.5小时内缓缓投入精萘细粉210kg，控制温度在25-30℃，搅拌半小时后升温至40℃，保温1小时，直至物料能完全溶解。降温至20℃以下，在10小时内先慢后快地加入1700-1720kg的20%发烟硫酸，仍保持温度在25-30℃。加毕后搅拌4小时。将反应物放入20%氯化钠溶液中冷却，过滤，滤饼溶于热水中，用氢氧化钠溶液调至中性，过滤、干燥后得到1,5-萘二磺酸。

分类

有毒物品

毒性分级

低毒

急性毒性

• 大鼠口服：LD₅₀ > 30000 mg/kg
• 小鼠口服：LD₅₀ = 47 mg/kg

可燃性危险特性

可燃，燃烧时会产生有毒硫氧化物烟雾。

储运特性

库房应保持通风、低温干燥。

灭火剂

干粉、泡沫、沙土、二氧化碳及雾状水。

反应信息

• 作为反应物：
  描述：

  1,5-萘二磺酸 在 五氯化磷 作用下， 生成 萘-1,5-二磺酰氯
  参考文献：
  名称：

  分子 1,5-C10H6(SO2Cl)2 作为萘磺酰基衍生物构象特性的原型

  摘要：

  摘要 气相电子衍射和质谱联用 (GED/MS) 研究了蒸气的构象组成 (T = 413(5) K) 和 1,5-萘二磺酰氯 (1,5-NaphDSC) 的构象结构) 方法辅以量子化学计算。根据 DFT/B3LYP/cc-pVTZ 和 MP2/cc-pVTZ 理论水平的量子化学计算，1,5-NaphDSC 分子具有四个构象异构体，两个 SO 2 Cl 基团的相互取向不同。GED 数据清楚地表明，只有两个构象异构体，其结构的特征在于两个 S Cl 键偏离相对于萘骨架平面的垂直位置（同对称 C 2 和反对称 C i ），在蒸气中存在413 K。这些构象异构体的以下几何参数是从实验中获得的（A 和度数；不确定性在括号中）：r h1 (CH) = 1.098(9)，r h1 (CC) = 1.405(3)，r h1 (CS) = 1.781(4), r h1 (SO) = 1.426(3), r h1

  DOI：

  10.1016/j.molstruc.2016.07.083
• 作为产物：
  描述：

  萘 在 硫酸 作用下， 反应 4.0h， 生成 1,5-萘二磺酸
  参考文献：
  名称：

  一种1，5-二羟基萘的制备方法

  摘要：

  本发明提供了一种1，5-二羟基萘的制备方法，包括以下步骤：将精萘和磺化剂发生磺化反应后，盐析得到反应固体和反应液；在催化剂的作用下，将上述步骤得到的反应固体、水和无机强碱加热进行反应，得到1，5-二羟基萘；所述催化剂为甲醇、乙醇和丙醇中的一种或几种。本发明提供的制备方法降低了1，5-二羟基萘生产过程中碱熔步骤的反应温度，从而降低对设备的要求，也降低了实际生产中的危险系数，使得反应条件温和、易于操作。

  公开号：

  CN103739449B
• 作为试剂：
  描述：

  乙烯酮 、 丙酮 在 1,5-萘二磺酸 作用下， 生成 乙酸异丙烯酯
  参考文献：
  名称：

  Use of naphthalene disulfonic acid as a catalyst in the manufacture of isopropenyl acetate

  摘要：

  公开号：

  US02684980A1

文献信息

• [EN] SULFINYLPYRIDINES AND THEIR USE IN THE TREATMENT OF CANCER<br/>[FR] SULFINYLPYRIDINES ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER
  申请人：OBLIQUE THERAPEUTICS AB

  公开号：WO2018146468A1

  公开（公告）日：2018-08-16

  There is provided compounds of formula I (I) or pharmaceutically-acceptable salts thereof, wherein L, R1, R2, R3, R4 and n have meanings provided in the description, which compounds are useful in the treatment of cancers.

  提供了式I（I）的化合物或其药用盐，其中L、R1、R2、R3、R4和n的含义如描述中所提供，这些化合物在治疗癌症方面是有用的。
• Novel indole derivatives as selective androgen receptor modulators (SARMS)
  申请人：Lanter C. James

  公开号：US20050245485A1

  公开（公告）日：2005-11-03

  The present invention is directed to novel indole derivatives, pharmaceutical compositions containing them and their use in the treatment of disorders and conditions modulated by the androgen receptor.

  本发明涉及新型吲哚衍生物，含有它们的药物组合物以及它们在治疗由雄激素受体调节的疾病和症状中的应用。
• [EN] SUBSTITUTED 4-PYRIDONES AND THEIR USE AS INHIBITORS OF NEUTROPHIL ELASTASE ACTIVITY<br/>[FR] 4-PYRIDONES SUBSTITUÉES ET LEUR UTILISATION COMME INHIBITEURS DE L'ACTIVITÉ DE L'ÉLASTASE NEUTROPHILE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014029831A1

  公开（公告）日：2014-02-27

  This invention relates to substituted 4-pyridones of formula 1 and their use as inhibitors of neutrophil elastase activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of pulmonary, gastrointestinal and genitourinary diseases, inflammatory diseases of the skin and the eye and other auto-immune and allergic disorders, allograft rejection, and oncological diseases.

  这项发明涉及式1的取代4-吡啶酮及其作为中性粒细胞弹性蛋白酶活性抑制剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防肺部、胃肠道和泌尿系统疾病、皮肤和眼部炎症性疾病以及其他自身免疫和过敏性疾病、移植物排斥和肿瘤性疾病的药剂的方法。
• SUBSTITUTED 4-PYRIDONES AND THEIR USE AS INHIBITORS OF NEUTROPHIL ELASTASE ACTIVITY
  申请人：OOST Thorsten

  公开号：US20140057916A1

  公开（公告）日：2014-02-27

  This invention relates to substituted 4-pyridones of formula 1 and their use as inhibitors of neutrophil elastase activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of pulmonary, gastrointestinal and genitourinary diseases, inflammatory diseases of the skin and the eye and other auto-immune and allergic disorders, allograft rejection, and oncological diseases.

  这项发明涉及式1的取代4-吡啶酮及其作为中性粒细胞弹性蛋白酶活性抑制剂的用途，包含这些化合物的药物组合物，以及将其用作治疗和/或预防肺部、胃肠道和泌尿系统疾病、皮肤和眼睛的炎症性疾病以及其他自身免疫和过敏性疾病、移植物排斥反应和肿瘤性疾病的药剂的方法。
• PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLES AND THEIR USE IN CANCER THERAPY
  申请人：Rewcastle Gordon William

  公开号：US20110009405A1

  公开（公告）日：2011-01-13

  Provided herein are pyrimidinyl and 1,3,5-triazinyl benzimidazoles of Formula I, and their pharmaceutical compositions, preparation, and use as agents or drugs for cancer therapy, either alone or in combination with radiation and/or other anticancer drugs.

  本文提供了式I的嘧啶基和1,3,5-三嗪基苯并咪唑化合物，以及它们的药物组合物、制备方法，以及作为抗癌治疗药物或药剂的用途，可以单独使用，也可以与放疗和/或其他抗癌药物联合使用。

表征谱图