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溴氯-5,5-二甲基咪唑烷-2,4-二酮 | 126-06-7

中文名称
溴氯-5,5-二甲基咪唑烷-2,4-二酮
中文别名
3-溴-1-氯-5,5-二甲基海因
英文名称
3-Bromo-1-chloro-5,5-dimethylhydantoin
英文别名
3-bromo-1-chloro-5,5-dimethylimidazolidine-2,4-dione
溴氯-5,5-二甲基咪唑烷-2,4-二酮化学式
CAS
126-06-7
化学式
C5H6BrClN2O2
mdl
——
分子量
241.47
InChiKey
PQRDTUFVDILINV-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    160-164 °C(lit.)
  • 沸点:
    232.7±23.0 °C(Predicted)
  • 密度:
    1.7598 (rough estimate)
  • 物理描述:
    OtherSolid
  • 颜色/状态:
    Free-flowing white powder
  • 气味:
    Faint halogen odor
  • 溶解度:
    In water, 8260 mg/L at 25 °C (est)
  • 蒸汽压力:
    6.6X10-6 mm Hg at 25 °C (est)
  • 分解:
    When heated to decomposition it emits toxic fumes of /hydrogen chloride, hydrogen bromide, and nitrogen oxides/.
  • 稳定性/保质期:
    在常温常压下,该物质是稳定的。

计算性质

  • 辛醇/水分配系数(LogP):
    1.3
  • 重原子数:
    11
  • 可旋转键数:
    0
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.6
  • 拓扑面积:
    40.6
  • 氢给体数:
    0
  • 氢受体数:
    2

ADMET

毒理性
  • 副作用
Dermatotoxin - 皮肤烧伤。
Dermatotoxin - Skin burns.
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
毒理性
  • 毒性数据
大鼠LC50 = 1,880毫克/立方米/4小时
LC50 (rat) = 1,880 mg/m3/4h
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
毒理性
  • 解毒与急救
基本治疗:建立专利气道。如有必要,进行吸痰。观察呼吸不足的迹象,如有需要,协助通气。通过非循环呼吸面罩以10至15升/分钟的速度给予氧气。监测肺水肿,如有必要进行治疗……。监测休克,如有必要进行治疗……。预见并处理癫痫发作……。对于眼睛污染,立即用水冲洗眼睛。在运输过程中,用生理盐水连续冲洗每只眼睛……。不要使用催吐剂。对于摄入,如果患者能吞咽、有强烈的干呕反射且不流口水,则用水冲洗口腔,并给予5毫升/千克,最多200毫升的水进行稀释……。在去污后,用干燥的无菌敷料覆盖皮肤烧伤……。/毒药A和B/
Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 解毒与急救
高级治疗:对于无意识、严重肺水肿或呼吸停止的患者,考虑进行口咽或鼻咽气管插管以控制气道。使用气囊面罩装置的正压通气技术可能有益。监测心率和必要时治疗心律失常。 ... 开始静脉输液,使用D5W/SRP:“保持开放”,最低流量/。如果出现低血容量的迹象,使用乳酸钠林格氏液。注意液体过载的迹象。考虑使用药物治疗肺水肿。对于伴有低血容量迹象的低血压,谨慎给予液体。注意液体过载的迹象。用地西泮(安定)治疗癫痫。使用丙美卡因氢氯化物协助眼部冲洗。/毒药A和B/
Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poison A and B/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 非人类毒性摘录
实验室动物:慢性暴露或致癌性 / 5,5-二甲基海因(DMH)在大鼠中的应用,海因(DMH,纯度=99.8%)被喂食给CD大鼠(每个剂量60只/性别),剂量为0(2个对照组),100、300或1000毫克/千克/天,持续104周。定期调整饮食中的DMH浓度,以维持剂量,雄性和雌性分别有不同的饮食。慢性NOEL = 300毫克/千克/天(在1000毫克/千克/天时,两性的存活时间相对于对照组有所减少,但在统计学上仅在雄性中显著减少。在研究的后期,雌性在1000毫克/千克时的体重显著低于(9 - 14%)。与两个对照组相比,雄性在1000毫克/千克的体重增加显著减少。在血液学、临床化学、尿液分析、眼科学、器官重量或病理学方面没有观察到相关影响。)致癌性NOEL > 1000毫克/千克/天(在任何剂量下都没有观察到与治疗相关的肿瘤生成效应。) / 5,5-二甲基海因 /
/LABORATORY ANIMALS: Chronic Exposure or Carcinogenicity/ ... 5,5-Dimethylhydantoin (DMH) in Rats, Dantoin (DMH, purity = 99.8%) was fed in diet to CD rats (60/sex/dose) at 0 (2 control groups), 100, 300, or 1000 mg/kg/day for 104 weeks. Diets were adjusted periodically for DMH concentration to maintain the doses with separate diets for males and females. Chronic NOEL = 300 mg/kg/day (Survival time relative to controls was decreased in both sexes at 1000 mg/kg/day, however it was statistically significantly decreased only in males. Bodyweights were statistically significantly lower (9 - 14%) in females at 1000 mg/kg late in the study. Bodyweight gains were significantly decreased (compared to both controls) in males at 1000 mg/kg. No effects were observed in relation to hematology, clinical chemistry, urinalysis, ophthalmology, organ weights or pathology.) Oncogenic NOEL > 1000 mg/kg/day (There were no treatment-related tumorigenic effects at any dose.) /5,5-Dimethylhydantoin/
来源:Hazardous Substances Data Bank (HSDB)

安全信息

  • 危险等级:
    5.1
  • 危险品标志:
    O,C
  • 危险类别码:
    R31,R8,R34
  • 危险品运输编号:
    UN 3085
  • WGK Germany:
    3
  • RTECS号:
    MT9195500
  • 包装等级:
    II
  • 危险类别:
    5.1
  • 安全说明:
    S17,S26,S27,S36/37/39,S41,S45,S8

制备方法与用途

类别:有毒物质

毒性分级:中毒

急性毒性:

  • 口服 - 大鼠 LD50: 600 毫克/公斤
  • 口服 - 小鼠 LD50: 680 毫克/公斤

刺激数据:

  • 皮肤 - 兔子,500 毫克/24小时 重度
  • 眼睛 - 兔子,100 毫克/24小时 重度

可燃性危险特性:热分解时排出有毒氮氧化物、溴化物和氯化物烟雾

储运特性:库房通风干燥低温

灭火剂:水、干粉、泡沫、沙土、二氧化碳

反应信息

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文献信息

  • BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
    申请人:SENOMYX, INC.
    公开号:US20160376263A1
    公开(公告)日:2016-12-29
    The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.
    本发明涵盖已知用于改变苦味感知的化合物和组合物,以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种:冷却剂;无活性药物成分;活性药用成分;食品添加剂或食品;调味剂或调味增强剂;食品或饮料产品;苦味化合物;甜味剂;苦味剂;酸味调味剂;咸味调味剂;鲜味调味剂;植物或动物产品;已知用于宠物护理产品中的化合物;已知用于个人护理产品中的化合物;已知用于家用产品中的化合物;制药制剂;局部制剂;大麻衍生或与大麻相关的产品;已知用于口腔护理产品中的化合物;饮料;香味、香水或除臭剂;已知用于消费品中的化合物;硅化合物;磨料;表面活性剂;发热剂;吸烟物品;脂肪、油脂或乳化剂;和/或益生菌或补充剂。
  • [EN] METHOD AND COMPOSITION FOR WATER TREATMENT<br/>[FR] PROCÉDÉ ET COMPOSITION DE TRAITEMENT DE L'EAU
    申请人:BROMINE COMPOUNDS LTD
    公开号:WO2020240559A1
    公开(公告)日:2020-12-03
    The invention provides a method of microbial control in water comprising adding to the water one or more bromine-based biocide(s) and cis-2-decenoic acid or a salt thereof. Compositions in the form of liquid concentrates comprising bromine-based biocides and cis-2-decenoic acid or a salt thereof are also described.
    该发明提供了一种水中微生物控制的方法,包括向水中添加一种或多种基于溴的生物杀灭剂和顺-2-癸烯酸或其盐。还描述了包含基于溴的生物杀灭剂和顺-2-癸烯酸或其盐的液体浓缩物组合物。
  • QUATERNARY AMMONIUM ETIDRONATES
    申请人:Arch Chemicals, Inc.
    公开号:US20190106445A1
    公开(公告)日:2019-04-11
    The present invention provides a quaternary ammonium etidronate compound (QAE) comprising a quaternary ammonium cation and an etidronate anion, having the Formula I. A method for the preparation of such compounds is described by reacting a quaternary ammonium salt with an etidronic acid or salt thereof. Variable ratios of each reactant may also be used to form different QAE compounds. The quaternary ammonium etidronate compounds is useful in water treatment, cosmetic, hygiene, personal care, paint, coating, wood treatment, agrochemical, antimicrobial, disinfectant, or biocidal compositions; as the compound provides high anti-corrosive and biocidal properties; and low scaling properties. A water treatment composition is also described, having a QAE compound of Formula I and a water treating biocidal agent, useful in cooling towers and other recirculating water, or recreational water system.
    本发明提供了一种四季铵伊德罗酸盐化合物(QAE),包括四季铵阳离子和伊德罗酸阴离子,具有化学式I。通过将四季铵盐与伊德罗酸或其盐反应来描述制备这种化合物的方法。也可以使用不同的反应物比例形成不同的QAE化合物。四季铵伊德罗酸盐化合物在水处理、化妆品、卫生、个人护理、涂料、涂层、木材处理、农药、抗菌剂、消毒剂或生物杀灭剂组合物中有用,因为该化合物具有高抗腐蚀和生物杀灭性能以及低结垢性能。还描述了一种水处理组合物,包含化学式I的QAE化合物和水处理生物杀灭剂,适用于冷却塔和其他循环水或娱乐水系统。
  • Concentrated aqueous bromine solutions and their preparation and use
    申请人:——
    公开号:US20020110603A1
    公开(公告)日:2002-08-15
    Described is a process of producing a concentrated liquid biocide formulation. Mixed together are (a) bromine chloride or bromine and (b) an aqueous solution of alkali metal salt of sulfamic acid having a pH of at least about 7, in amounts such that (i) the active bromine content of the solution is at least about 100,000 ppm (wt/wt), and (ii) the atom ratio of nitrogen to active bromine from (a) and (b) is greater than 1 when bromine is used and is greater than 0.93 when bromine chloride is used. Use of bromine chloride as the source of the active bromine in the process is preferred because in the resulting aqueous compositions, all of the bromine of the bromine chloride is made available as active bromine in solution. In other words, the chlorine of the bromine chloride is converted in the process to dissolved alkali metal chloride salt, thereby liberating all of the bromine in the biocidal composition as active bromine capable of providing biocidal activity.
    描述了生产浓缩液体生物杀菌剂配方的过程。混合在一起的是(a)溴氯或溴和(b)具有至少约7的pH值的磺胺酸碱金属盐的水溶液,其量使得(i)溶液中的活性溴含量至少约为100,000 ppm(重量/重量),以及(ii)来自(a)和(b)的氮与活性溴的原子比大于1,当使用溴时大于0.93,当使用溴氯时。在该过程中,使用溴氯作为活性溴的来源是首选的,因为在结果的水溶液中,溴氯的所有溴都可作为活性溴溶解在溶液中。换句话说,溴氯的氯在过程中转化为溶解的碱金属氯化物盐,从而释放生物杀菌配方中的所有溴作为能够提供生物杀菌活性的活性溴。
  • Control of biofilm
    申请人:——
    公开号:US20030113383A1
    公开(公告)日:2003-06-19
    A method of eradicating or at least substantially reducing biofilm on a surface in contact with water, or which comes in contact with water, which method comprises introducing into such water a concentrated aqueous biocidal composition formed from bromine chloride and an aqueous solution of an alkali metal salt of sulfamic acid, such composition having an active bromine content of at least about 100,000 ppm (wt/wt), a pH of at least about 7, and an atom ratio of nitrogen to active bromine of greater than 0.93.
    一种灭除或至少显著减少与水接触的表面上的生物膜的方法,或者与水接触的表面,该方法包括将由溴氯和磺酸钠盐的水溶液形成的浓缩水性生物杀菌组合物引入到这样的水中,该组合物具有至少约100,000 ppm(重量/重量)的活性溴含量,至少约7的pH值,并且氮原子与活性溴之间的原子比大于0.93。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
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ir
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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