黑色素-1 | 29512-49-0

• 物质功能分类: 染料及颜料 - 染料
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 中文名称: 黑色素-1
• 中文别名: 热敏黑TF-BL1；2-苯氨基-3-甲基-6-二乙氨基荧烷；热(压)敏黑TF-BL1；黑色素-1(ODB-1,N102,CK-34)；2-苯氨基-3-甲基-6-二乙基荧烷(ODB-1)；3-二乙氨基-6-甲基-7-苯氨基荧烷；压敏黑TF-BL1；ODB-1
• 英文名称: 3-(Diethylamino)-6-(methyl)-7-(aminophenyl)'-<9h>xanthen>-3-one
• 英文别名: 2'-anilino-6'-diethylamino-3'-methylspiro[isobenzofuranon-1(3H),9(9H)xanthen]-3-one；2-anilino-6-diethylamino-3-methylfluoran；ODB-1；3-diethylamino-6-methyl-7-phenylaminofluoran；2-anilino-3-methyl-6-diethylaminofluoran；2'-anilino-3'-methyl-6'-diethylaminospiro(isobenzofuran-1(3H),9'-[9H]xanthene)-3-one；Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)-；2'-anilino-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
• CAS: 29512-49-0
• 化学式: C₃₁H₂₈N₂O₃
• mdl: MFCD00603523
• 分子量: 476.575
• InChiKey: WQFYAGVHZYFXDO-UHFFFAOYSA-N

物化性质

• 熔点：
  195-197 °C
• 沸点：
  673.9±55.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)
• 物理描述：
  DryPowder

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  36
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.193
• 拓扑面积：
  50.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 7-Anilino-3-diethylamino-6-methyl fluoran
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: 7-Anilino-3-diethylamino-6-methyl fluoran
CAS number: 29512-49-0

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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, refrigerated.
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: C31H28N2O3
Molecular weight: 476.6

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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, nitrogen 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

用途
作为热（压）敏纸着色剂，用于造纸行业生产热（压）敏纸。

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-(5-苯胺基-2-甲氧基-4-甲基苯基)-3-[4-(二乙基氨基)-2-羟基苯基]-2-苯并呋喃-1(3H)-酮	3-[4-(Diethylamino)-2-hydroxyphenyl]-3-[2-methoxy-4-methyl-5-(phenylamino)phenyl]phthalide	40690-88-8	C32H32N2O4	508.6

反应信息

• 作为反应物：
  描述：

  黑色素-1 在 盐酸 作用下， 以 水 、 丙酮 为溶剂， 生成 2-anilino-3-methyl-6-diethylamino-9-(o-carboxyphenyl) xanthene
  参考文献：
  名称：

  X-ray crystal structure analysis and atomic charges of color former and developer

  摘要：

  The spirocarbon C6 of colorless forms of a fluoran compound is the base of the disengagement from the bond C(sp(3))-O by the accessibility of the electrophilic H+, the phthalide ring is cleaved and this ring becomes a benzene ring D and a carboxyl group as colored forms. The crystal and molecular structures of colored forms 2-anilino-3-methyl-6-diethylamino-9-(ocarboxyphenyl) xanthene C31H29N2O3+. Cl- (1) and 2-methyl-3-anilino-7-dibutylamino-9-(o-carboxyphenyl) xanthene C35H27N2O3+. Cl- (2) complexes were determined by single-crystal X-ray diffraction analysis, The xanthene ring skeletons of colored forms 1 and 2 have planar geometries, and the ring junctions between the xanthene ring and the benzene ring D make a small angle compared to the colorless forms which are almost at right angles to the xanthene ring skeletons. 1 and 2 are just different from the ethyl and butyl groups in two side chains R-1 and R-2, but the rigid body and internal motions in molecules differ at R-1 and RS (the ring F). The charges of the root atom NI of the two side chains are increased by pi-electron densities, those from N1 to C6 atoms show distinct odd alternant system, and two oxygens (O2 and O3) of the carboxyl group are decreased. The group charges of N1 of colored forms are positive, while those of the colorless forms are negative. Colored forms make networks of X-H ... Y contacts with an anion Cl- and the anion in the nucleus of network. It is explained here that delicate positive charges of atoms N2 and O2 cause Cl ... H(N2)-N2 and Cl ... H(O2)-O2 contacts. (C) 1999 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(99)00034-4
• 作为产物：
  描述：

  3-(5-苯胺基-2-甲氧基-4-甲基苯基)-3-[4-(二乙基氨基)-2-羟基苯基]-2-苯并呋喃-1(3H)-酮 生成 黑色素-1
  参考文献：
  名称：

  摘要：

  DOI：

文献信息

• THERMOCHROMIC PIGMENT COMPOSITIONS
  申请人：SOCIETE BIC

  公开号：US20200207699A1

  公开（公告）日：2020-07-02

  A thermochromic pigment composition including compounds of formula (I): in which: X represents CHR 2 , O, OCO or CH═CH; Y represents O, COO, or OCOO; R 1 represents H or (CH 2 ) p CH 3 ; R 2 represents phenyl or H; m=12-18; n=0-14; p=12-18; and on the condition that, if n=0, X represents CHR 2 or CH═CH. The thermochromic pigment compositions having compounds of formula (I), include thermochromic pigment microcapsules. The thermochromic pigment capsules are useable for thermochromic pigment compositions in ink which may be used writing instruments.

  一种热变色颜料组合物，包括以下化合物（I）的化合物： 其中：X代表CHR2、O、OCO或CH═CH；Y代表O、COO或OCOO；R1代表H或（CH2）pCH3；R2代表苯基或H；m=12-18；n=0-14；p=12-18；并且在条件下，如果n=0，X代表CHR2或CH═CH。含有化合物（I）的热变色颜料组合物包括热变色颜料微胶囊。这些热变色颜料胶囊可用于墨水中的热变色颜料组合物，可用于书写工具。
• 一种荧烷类成色剂的制备方法
  申请人：衢州学院

  公开号：CN108191883B

  公开（公告）日：2020-06-23

  本发明涉及有机染料领域，特别涉及一种荧烷类成色剂的制备方法，其方法步骤为：将苯酚衍生物、苯酐和甲苯混合于烧瓶中，搅拌，升温反应，反应结束后冷却至室温，过滤，滤饼经醇类溶剂洗涤，干燥，得淡黄色固体，溶入到质量分数为90‑102％的浓硫酸中，搅拌成均匀溶液后，加入间二苯胺取代物进行反应，反应结束后的溶液加入到冰水混合物中，搅拌一段时间后，过滤，滤饼溶到甲苯中，然后加入无机碱水溶液，搅拌加热回流一段时间后，降温，静置分层，分出水相和有机相，有机相干燥、浓缩、结晶后，得成品荧烷类成色剂；本发明改进了传统的工艺路线，使用苯酚衍生物作为新的反应原料，避免副产物罗丹明染料的生成，产品荧烷类成色剂纯度高，收率高。
• 一步法制备黑色荧烷类热压敏染料的方法
  申请人：浙江鸿盛化工有限公司

  公开号：CN105838105B

  公开（公告）日：2017-12-05

  本发明公开了一种一步法制备黑色荧烷类热压敏染料的方法，包括如下步骤：1)、酸催化缩合成环：先在较低沸点有机溶剂Ⅰ中加入二苯甲酮衍生物和2‑甲基‑4‑甲氧基二苯胺，然后于搅拌下加入硫酸溶液，升温至回流温度反应1.5～4.5h；2)、后处理精制：向步骤1)所得的反应液中加入水，利用放热回收较低沸点有机溶剂Ⅰ；再向所得的回收处理后反应液中加入非极性溶剂Ⅱ，加热回流分去水相获得有机相；将有机相冷却结晶、过滤、溶剂洗涤，洗涤后干燥，得到黑色荧烷类热压敏染料。
• Method for the biological preparation of hydroxyvitamin D compounds
  申请人：Mercian Corporation

  公开号：US05474923A1

  公开（公告）日：1995-12-12

  A method for introducing hydroxyl groups into vitamin D compound at the 1.alpha.- and/or 25-positions in the presence of a cyclodextrin compound by the use of a reaction mixture containing a microorganism being capable of hydroxylating vitamin D compound or a enzyme produced from the microorganism, is disclosed.

  本发明公开了一种在环糊精化合物存在下，通过使用能够羟化维生素D化合物或从该微生物产生的酶的反应混合物，将羟基引入维生素D化合物的1.alpha.和/或25位的方法。
• Solvent compositions for use in pressure-sensitive copying paper
  申请人：The Wiggins Teape Group Limited

  公开号：EP0520639A1

  公开（公告）日：1992-12-30

  A solvent composition for use in pressure-sensitive copying papers comprises a mixture of vegetable oil and a mono- or di-functional ester of a fatty acid or other acid composed of a non-aromatic saturated or unsaturated straight or branched hydrocarbon chain and a single terminal carboxyl group.

  一种用于压敏复印纸的溶剂组合物由植物油和脂肪酸或其他酸的单功能或双功能酯的混合物组成，脂肪酸或其他酸由非芳香族饱和或不饱和直链或支链烃链和单端羧基组成。