2,4,6-三溴苯甲酸己酯 | 16732-09-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 中文名称: 2,4,6-三溴苯甲酸己酯
• 中文别名: 正己酸-2,4,6-三溴苯酯；己酸2,4,6-三溴苯酯
• 英文名称: 2,4,6-tribromophenyl hexanoate
• 英文别名: 2,4,6-Tribromphenol-caproat；hexanoic acid-(2,4,6-tribromo-phenyl ester)；Hexansaeure-(2,4,6-tribrom-phenylester)；(2,4,6-tribromophenyl) hexanoate
• CAS: 16732-09-5
• 化学式: C₁₂H₁₃Br₃O₂
• mdl: MFCD00059464
• 分子量: 428.946
• InChiKey: WKADNUIXFNFRSW-UHFFFAOYSA-N

物化性质

• 沸点：
  213-214 °C(Press: 14 Torr)
• 密度：
  1.77
• 溶解度：
  DMSO：≥ 50 mg/mL (116.57 mM)；水：< 0.1 mg/mL（不溶）

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900090
• 储存条件：
  室温且干燥

SDS

TCI (Shanghai) DEVELOPMENT CO., LTD.
2,4,6-Tribromophenyl Hexanoate Revision number: 1.1 Revision DAte: 04/21/2011
Revision DAte: 04/21/2011
SAFETY DATA SHEET

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模块 1. IDENTIFICATION OF THE SUBSTANCE OR MIXTURE AND OF THE SUPPLIER
Product name: 2,4,6-Tribromophenyl Hexanoate
Product code: H0113
Company: TCI (Shanghai) DEVELOPMENT CO., LTD.
Address: No.96 Pu Gong Road, Shanghai ChEMical InduSTry Park, Shanghai 201507 China
ReSPonsible DepartmeNT: SAles DepartmeNT
Telephone: +86-(0)
Fax: +86-(0)
Revision number: 1.1

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模块 2. HAZARDS IDENTIFICATION
CLAssification of the GHS
PHYSICAL HAZARDS Not cLAssified
HEALTH HAZARDS
Skin corrOSion/irriTAtion CatEGory 2
SErious eye DAMAa href=https://www.molaid.com/MS_32333 target="_blank">AGE/eye irriTAtion CatEGory 2A
ENVIRONMENTAL HAZARDS Not cLAssified
GHS LAbel elEMeNTs
PictogRAms or hazard symbols
Signal word Warning
CauSEs skin irriTAtion
Hazard STa href=https://www.molaid.com/MS_164855 target="_blank">TAtEMeNT
CauSEs SErious eye irriTAtion
PrECautionary STa href=https://www.molaid.com/MS_164855 target="_blank">TAtEMeNTs
[PreVENTion] Wash hANDs thoroughly after hANDling.
Wear proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE gloVEs/eye proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion/face proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion.
[ReSPonSE] IF IN EYES: RinSE cautiously with water for SEVERAl minutes. REMoVE coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct lenSEs,
if preSENT AND easy to do. CoNTinue rinsing.
If eye irriTAtion persiSTs: Get medical advice/atteNTion.
IF ON SKIN: GeNTly wash with pleNTy of soap AND water.
If skin irriTAtion occurs: Get medical advice/atteNTion.
TAke off coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAminated clothing AND wash before reuSE.

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模块 3. COMPOSITION/INFORMATION ON INGREDIENTS
SubSTa href=https://www.molaid.com/MS_164855 target="_blank">TAnce
SubSTa href=https://www.molaid.com/MS_164855 target="_blank">TAnce/mixture:
ComponeNT(s): 2,4,6-Tribromophenyl Hexanoate
PerceNT: >97.0%(GC)
CAS Number: 16732-09-5
Synonyms: Hexanoic Acid 2,4,6-Tribromophenyl ESTer
ChEMical FormuLA: C12H13Br3O2

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模块 4. FIRST AID MEASURES
InhaLAtion: REMoVE victim to fresh air AND keep at reST in a pOSition comforTAble for breathing.
Get medical advice/atteNTion if you feel unwell.
Skin coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct: REMoVE/TAke off immediately all coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAminated clothing. GeNTly wash with pleNTy of
soap AND water. If skin irriTAtion or RAsh occurs: Get medical advice/atteNTion.
2,4,6-Tribromophenyl Hexanoate TCI (Shanghai) DEVELOPMENT CO., LTD. Revision number: 1.1 Revision DAte: 04/21/2011 PAGE 2 of 4

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模块 4. FIRST AID MEASURES
Eye coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct: RinSE cautiously with water for SEVERAl minutes. REMoVE coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct lenSEs, if preSENT
AND easy to do. CoNTinue rinsing. If eye irriTAtion persiSTs: Get medical
advice/atteNTion.
Get medical advice/atteNTion if you feel unwell. RinSE mouth.
IngeSTion:
ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion of firST-aiders: A rescuer should wear personal proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE equiPMeNT, such as rubber gloVEs AND
air-tight goggles.

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模块 5. FIRE-FIGHTING MEASURES
SuiTAble extinguishing Dry chEMical, foam, water SPRAy, carbon dioxide.
media:
Extinguishing media not to Solid STreams of water
be uSEd:
SPECific hazards: TAke care as it MAy dECompOSa href=https://www.molaid.com/MS_301313 target="_blank">SE UPon combuSTion or in high tEMpeRAtures to
geneRAte poisonous fume.
SPECific methods: Fire-extinguishing work is done from the windward AND the suiTAble fire-extinguishing
method according to the surrounding situation is uSEd. UninvolVEd persons should
evacuate to a SAfe pLAce. In caSE of fire in the surroundings: Keep coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAiners cool by
SPRAying with water. Eliminate all ignition sources if SAfe to do so.
SPECial proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE When extinguishing fire, be sure to wear personal proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE equiPMeNT.
equiPMeNT for firefighters:

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模块 6. ACCIDENTAL RELEASE MEASURES
Personal prECautions, USE personal proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE equiPMeNT. Keep people away from AND UPwind of SPill/leak.
proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE equiPMeNT AND Ensure adequate VENTiLAtion. ENTry to non-involVEd personnel should be coNTrolled
EMergency procedures: around the leakAGE area by roping off, etc.
EnvironmeNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAl prECautions: PreVENT product from eNTering dRAins.
Methods AND MAterials for Absorb SPilled MAterial in a suiTAble absorbeNT (e.g. RAg, dry SAa href=https://www.molaid.com/MS_130475 target="_blank">AND, earth, SAw-duST).
coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAinmeNT AND cleaning In caSE of LArge amouNT of SPilLAa href=https://www.molaid.com/MS_32333 target="_blank">AGE, coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAin a SPill by bunding. AdHERed or collECted
UP: MAterial should be promptly diSPOSa href=https://www.molaid.com/MS_301313 target="_blank">SEd of, in accorDAnce with appropriate LAws AND
rEGuLAtions.

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模块 7. HANDLING AND STORAGE
HANDling
TEC href=https://www.molaid.com/MS_8376 target="_blank">EChnical MEAsures: HANDling is performed in a well VENTiLAted pLAce. Wear suiTAble proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE equiPMeNT.
PreVENT geneRAtion of vapor or miST. Wash hANDs AND face thoroughly after hANDling.
USE a VENTiLAtion, local exhauST if vapor or aerOSol will be geneRAted.
Advice on SAfe hANDling: Avoid coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct with skin, eyes AND clothing.
SToRAa href=https://www.molaid.com/MS_32333 target="_blank">AGE
SToRAa href=https://www.molaid.com/MS_32333 target="_blank">AGE conditions: Keep coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAiner tightly clOSa href=https://www.molaid.com/MS_301313 target="_blank">SEd. STore in a cool AND DArk pLAce.
STore away from incompatible MAterials such as oxidizing AGENTs.
Packaging MAterial: LAw is followed.

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模块 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering coNTrols: InSTa href=https://www.molaid.com/MS_164855 target="_blank">TAll a clOSa href=https://www.molaid.com/MS_301313 target="_blank">SEd sySTEM or local exhauST as pOSsible so that workers should not be
expOSa href=https://www.molaid.com/MS_301313 target="_blank">SEd dirECtly. Also inSTa href=https://www.molaid.com/MS_164855 target="_blank">TAll SAfety shower AND eye bath.
Personal proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE equiPMeNT
ReSPiRAtory proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion: Vapor reSPiRAtor. Follow local AND national rEGuLAtions.
HAND proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion: ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE gloVEs.
Eye proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion: SAfety gLAsSEs. A face-shield, if the situation requires.
Skin AND body proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion: ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE clothing. ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE boots, if the situation requires.

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模块 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical STa href=https://www.molaid.com/MS_164855 target="_blank">TAte (20°C): Liquid
Form: clear
Color: Colorless - Slightly pale yellow
No DATA avaiLAble
Odor:
pH: No DATA avaiLAble
2,4,6-Tribromophenyl Hexanoate TCI (Shanghai) DEVELOPMENT CO., LTD. Revision number: 1.1 Revision DAte: 04/21/2011 PAGE 3 of 4

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模块 9. PHYSICAL AND CHEMICAL PROPERTIES
Melting poiNT/freezing poiNT: No DATA avaiLAble
Boiling PoiNT/RAnge: No DATA avaiLAble
FLAsh PoiNT: No DATA avaiLAble
ExplOSiVE limits
Lower: No DATA avaiLAble
UPper: No DATA avaiLAble
1.77
Density:
Solubility: No DATA avaiLAble

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模块 10. STABILITY AND REACTIVITY
STABref=https://www.molaid.com/MS_19470 target="_blank">STa href=https://www.molaid.com/MS_164855 target="_blank">TAbility: STABref=https://www.molaid.com/MS_19470 target="_blank">STa href=https://www.molaid.com/MS_164855 target="_blank">TAble under proper conditions.
REACtivity: No SPECial rEACtivity has been reported.
Incompatible MAterials: oxidizing AGENTs
Hazardous DECompOSition Carbon monoxide, Carbon dioxide, Hydrogen bromide
Products:

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模块 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No DATA avaiLAble
Skin corrOSion/irriTAtion: No DATA avaiLAble
SErious eye No DATA avaiLAble
DAMAa href=https://www.molaid.com/MS_32333 target="_blank">AGE/irriTAtion:
Germ cell muTAa href=https://www.molaid.com/MS_32333 target="_blank">AGEnicity: No DATA avaiLAble
Carcinogenicity:
IARC = No DATA avaiLAble
No DATA avaiLAble
NTP =
ReproductiVE toxicity: No DATA avaiLAble

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模块 12. ECOLOGICAL INFORMATION
ECotoxicity:
Fish: No DATA avaiLAble
CruSTa href=https://www.molaid.com/MS_164855 target="_blank">TAcea: No DATA avaiLAble
Algae: No DATA avaiLAble
PersiSTence / dEGRADAbility: No DATA avaiLAble
BioaccumuLAtiVE No DATA avaiLAble
poteNTial(BCF):
Mobillity in soil
log Pow: No DATA avaiLAble
Soil adsorption (Koc): No DATA avaiLAble
Henry's LAw No DATA avaiLAble
conSTa href=https://www.molaid.com/MS_164855 target="_blank">TANT(PaM3/mol):

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模块 13. DISPOSAL CONSIDERATIONS
RECycle to process, if pOSsible. Consult your local rEGional authorities. You MAy be able to burn in a chEMical
incineRAtor equipped with an afterburner AND scrubber sySTEM. ObSErVE all fedeRAl, STa href=https://www.molaid.com/MS_164855 target="_blank">TAte AND local rEGuLAtions when
diSPOSing of the subSTa href=https://www.molaid.com/MS_164855 target="_blank">TAnce.

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模块 14. TRANSPORT INFORMATION
Hazards CLAss: Does not correSPond to the cLAssification STa href=https://www.molaid.com/MS_164855 target="_blank">TAa href=https://www.molaid.com/MS_130475 target="_blank">ANDa href=https://www.molaid.com/MS_77844 target="_blank">DArd of the United Nations
UN-No: Not LiSTed

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模块 15. REGULATORY INFORMATION
SAfe MAnAGEa href=https://www.molaid.com/MS_76874 target="_blank">EMeNT ordinance of DAngerous chEMical product (STa href=https://www.molaid.com/MS_164855 target="_blank">TAte Council announces on January 26,
2002): SAfe uSE AND production, the SToRAa href=https://www.molaid.com/MS_32333 target="_blank">AGE of a DAngerous chEMical, TRA href=https://www.molaid.com/MS_46148 target="_blank">RAnSPort, loading AND unloading were
prescribed.

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模块 16. OTHER INFORMATION
The reference company name of written coNTeNTs
2,4,6-Tribromophenyl Hexanoate TCI (Shanghai) DEVELOPMENT CO., LTD. Revision number: 1.1 Revision DAte: 04/21/2011 PAGE 4 of 4

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模块 16. OTHER INFORMATION
Company: TCI (Shanghai) DEVELOPMENT CO., LTD.
Address: No.96 Pu Gong Road, Shanghai ChEMical InduSTry Park, Shanghai 201507 China
DepartmeNT: R&D (InforMAtion MAnAGEa href=https://www.molaid.com/MS_76874 target="_blank">EMeNT) DepartmeNT
+86-(0)*461
Telephone:
Fax: +86-(0)
This MSDS was prepared sincerely on the basis of the inforMAtion we could obTAined, howeVEr, any warRANTy shall not be giVEn rEGarding the DATA
coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAined AND the asSEssmeNT of hazards AND toxicity. Prior to uSE, pleaSE inVESTigate not only the hazards AND toxicity inforMAtion but also the LAws
AND rEGuLAtions of the organization, area AND couNTry wHERe the products are to be uSEd, which shall be giVEn the firST priority.products are sUPpOSa href=https://www.molaid.com/MS_301313 target="_blank">SEd to
be uSEd promptly after purchaSE in consideRAtion of SAfety. Some new inforMAtion or amendmeNTs MAy be added afterwards. If the products are to
be uSEd far behind the expECted time of uSE or you haVE any queSTions, pleaSE feel free to coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct us. The STa href=https://www.molaid.com/MS_164855 target="_blank">TAted cautions are for norMAl hANDling
only. In caSE of SPECial hANDling, sufficieNT care should be TAken, in addition to the SAfety MEAsures suiTAble for the situation. All chEMical products
should be treated with the rECognition of "having unknown hazards AND toxicity", which differ greatly depending on the conditions AND hANDling when in
uSE AND/or the conditions AND duRAtion of SToRAa href=https://www.molaid.com/MS_32333 target="_blank">AGE. The products muST be hANDled only by thOSa href=https://www.molaid.com/MS_301313 target="_blank">SE who are familiar with SPECialized knowledge AND haVE
experience or under the guiDAnce of thOSa href=https://www.molaid.com/MS_301313 target="_blank">SE SPECialiSTs throughout uSE from opening to SToRAa href=https://www.molaid.com/MS_32333 target="_blank">AGE AND diSPOSa href=https://www.molaid.com/MS_77838 target="_blank">SAl. SAfe uSAa href=https://www.molaid.com/MS_32333 target="_blank">AGE conditions shall be SEt UP on
EACh uSEr's own reSPonsibility.

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模块 15 - 法规信息
N/A

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模块16 - 其他信息
N/A

制备方法与用途

生物活性

2,4,6-三溴苯基己酸（2,4,6-三溴苯基己酸酯）是一种抗真菌剂。

靶点

其作用机制主要针对真菌。

体内研究

2,4,6-三溴苯基己酸（2,4,6-三溴苯基己酸酯）可作为至少一种选自莎伦皮肤或其盐类的经皮吸收贴片成分，适用于通过任何一种第一至第五项途径进行体内研究。

反应信息

• 作为产物：
  描述：

  己酸苄酯 在 4-二甲氨基吡啶 、 十六烷基三甲基溴化铵 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 2,4,6-三溴苯甲酸己酯
  参考文献：
  名称：

  膜运输激发非活化酯在接近生理 pH 值下的水解

  摘要：

  载有底物的带正电荷的胶束被选择性地传输到反应位点（阴极），以促进反应物（酯和氢氧化物）的接近和定位。与电解相结合的引导车辆交付允许在接近生理 pH 值的情况下水解未活化的酯，并具有显着的产量和可回收性。

  DOI：

  10.1039/d1cc04525c

文献信息

• NAIL PATCH
  申请人：Hisamitsu Pharmaceutical Co., Inc.

  公开号：EP2057988A1

  公开（公告）日：2009-05-13

  The present invention provides a nail patch comprising a backing layer and a pressure-sensitive adhesive layer disposed on at least one side of the backing layer, wherein the pressure-sensitive adhesive layer comprises a pressure-sensitive adhesive base, terbinafine and/or a pharmacologically acceptable salt thereof, and sodium acetate and/or sorbitan monolaurate as a solubilizer.

  本发明提供了一种指甲贴片，包括背衬层和设置在背衬层至少一侧的压敏胶层，其中压敏胶层包括压敏胶基、特比萘芬和/或其药理上可接受的盐，以及作为增溶剂的醋酸钠和/或山梨醇单月桂酸酯。
• Sakai et al., Journal of the Scientific Research Institute, Tokyo, 1952, vol. 46, p. 113,114, 115
  作者：Sakai et al.

  DOI：——

  日期：——
• US8771726B2
  申请人：——

  公开号：US8771726B2

  公开（公告）日：2014-07-08

表征谱图