5221-17-0

• 常用中文名：2,3-二溴丙醛
• 常用英文名：Propanal, 2,3-dibromo-
• CAS号：5221-17-0
• 分子式：C₃H₄Br₂O
• 分子量：215.87100
• 发布时间：2018-04-07 08:00:00
• 更新时间：2024-01-14 04:23:30
• 用于医药抗肿瘤类药甲胺蝶呤的生产，也用作其他有机合成的中间体。

名称

• 中文名: 2,3-二溴丙醛
• 英文名: 2,3-dibromopropanal
• 中文别名: 3,5-二叔丁基-4-甲氧基苯甲醛
• 英文别名: EINECS 226-017-5; 2,3-Dibromopropionaldehyde; 2,3-Dibromopropional; Propionaldehyde,2,3-dibromo; Acrolein dibromide; Dibromopropanal; Propanal,2,3-dibromo

物化性质

• 密度: 2.114g/cm3
• 沸点: 191.9ºC at 760mmHg
• 分子式: C₃H₄Br₂O
• 分子量: 215.87100
• 闪点: 88ºC
• 精确质量: 213.86300
• PSA: 17.07000
• LogP: 1.34370
• 折射率: 1.53
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.3

  2.氢键供体数量:0

  3.氢键受体数量:1

  4.可旋转化学键数量:2

  5.互变异构体数量:2

  6.拓扑分子极性表面积:17.1

  7.重原子数量:6

  8.表面电荷:0

  9.复杂度:46.1

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : UE0800000 CHEMICAL NAME : Propionaldehyde, 2,3-dibromo- CAS REGISTRY NUMBER : 5221-17-0 BEILSTEIN REFERENCE NO. : 1700027 LAST UPDATED : 199712 DATA ITEMS CITED : 4 MOLECULAR FORMULA : C3-H4-Br2-O MOLECULAR WEIGHT : 215.89 WISWESSER LINE NOTATION : VHYE1E HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 5 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 56 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value MUTATION DATA TYPE OF TEST : Mutation in microorganisms TEST SYSTEM : Bacteria - Salmonella typhimurium DOSE/DURATION : 1 nmol/plate REFERENCE : MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 78,113,1980 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X7461 No. of Facilities: 4 (estimated) No. of Industries: 1 No. of Occupations: 15 No. of Employees: 1233 (estimated)

安全

• 海关编码: 2913000090

合成路线

18791-02-1 ~81% 5221-17-0

文献：Thier, Ricarda; Mueller, Michael; Taylor, John B.; Pemble, Sally E.; Ketterer, Brian; Guengerich, F. Peter Chemical Research in Toxicology, 1995 , vol. 8, # 3 p. 465 - 472

109-64-8 ~% 5221-17-0

文献：Groll; Hearne Patent: US2060303 , 1934 ;

627-15-6 ~% 5221-17-0

文献：Groll; Hearne Patent: US2060303 , 1934 ;

10463-48-6 ~% 50-00-0 5221-17-0

文献：Farmer; Lawrence; Thorpe Journal of the Chemical Society, 1928 , p. 737

85858-56-6 67-66-3 7732-18-5 10028-15-6 ~% 详细

文献：Farmer; Healey Journal of the Chemical Society, 1927 , p. 1064

107-02-8 ~% 5221-17-0

文献：Heasley, Victor L.; Shellhamer, Dale F.; Carter, Tom L.; Gipe, Daphne E.; Gipe, Robert K.; et al. Tetrahedron Letters, 1981 , vol. 22, # 26 p. 2467 - 2470

上下游产品

上游产品  9
107-02-8 18791-02-1 109-64-8 627-15-6
10463-48-6 85858-56-6 67-66-3 7732-18-5
10028-15-6
下游产品  10
54-62-6 7726-95-6 56-82-6 288-13-1
2410-93-7 600-05-5 72418-40-7 119-24-4
19741-14-1 14925-39-4

海关

海关编码	2913000090
中文概述	2913000090 品目2912所列产品的其他衍生物〔指卤化,磺化,硝化或亚硝化的衍生物〕. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% General tariff:30.0%