41424-11-7

• 常用中文名：4'-己氧基-[1,1'-联苯基]-4-甲腈
• 常用英文名：6OCB
• CAS号：41424-11-7
• 分子式：C₁₉H₂₁NO
• 分子量：279.376
• 发布时间：2018-11-24 20:15:04
• 更新时间：2024-01-03 00:49:51
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名称

• 中文名: 4’-己氧基-[1,1’-联苯基]-4-甲腈
• 英文名: 4-(4-hexoxyphenyl)benzonitrile
• 中文别名: 4′-(己氧基)-4-联苯甲腈; 己氧基联苯氰; 2,2',4,4',4''-五甲氧基三苯基甲醇
• 英文别名: 6OCB; 4-cyano-4'-n-hexyloxybiphenyl; 4-Hexyloxycyanodiphenyl; 4-hexyloxy-4'-cyanobiphenyl; 4-(n-hexyloxy)-4'-cyanobiphenyl; 2,2',4,4',4''-PENTAMETHOXYTRIPHENYLMETHANOL; 4-Cyano-4'-hexoxybiphenyl; 4'-(Hexyloxy)[1,1'-biphenyl]-4-carbonitrile; NCR DR DO6; 4'-(Hexyloxy)-4-biphenylcarbonitrile; 4'-hexyloxybiphenyl-4-carbonitrile; Liquid crystal 549; 4-cyano-4'-hexyloxybiphenyl; 4'-hexyloxy-4-cyanobiphenol; [1,1'-Biphenyl]-4-carbonitrile, 4'-(hexyloxy)-; 4-(4-Hexyloxyphenyl)benzonitrile; EINECS 255-358-2; 4'-(Hexyloxy)biphenyl-4-carbonitrile; MFCD00134145

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 430.5±38.0 °C at 760 mmHg
• 熔点: 56-58ºC
• 分子式: C₁₉H₂₁NO
• 分子量: 279.376
• 闪点: 180.2±20.6 °C
• 精确质量: 279.162323
• PSA: 33.02000
• LogP: 5.77
• 外观性状: 液体晶体
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.562
• 储存条件: 室温，干燥
• 水溶解性: 可溶于：甲苯
• 分子结构:

  1、 摩尔折射率：85.54

  2、 摩尔体积（cm³/mol）：263.8

  3、 等张比容（90.2K）：684.0

  4、 表面张力（dyne/cm）：45.1

  5、 极化率：33.91

  6、 介电常数：未确定

• 计算化学:

  1.疏水参数计算参考值（XlogP）:5.6

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:7

  5.互变异构体数量:无

  6.拓扑分子极性表面积33

  7.重原子数量:21

  8.表面电荷:0

  9.复杂度:316

  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:0

  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 : DV1764200 CHEMICAL NAME : (1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)- CAS REGISTRY NUMBER : 41424-11-7 LAST UPDATED : 199701 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C19-H21-N-O HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >10 gm/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness REFERENCE : GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 34(4),23,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >1500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 34(4),23,1990

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H312-H315-H319-H332-H335
• 警示性声明: P261-P280-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R20/21/22;R36/37/38
• 安全声明 (欧洲): S26-S36
• 危险品运输编码: NONH for all modes of transport
• RTECS号: DV1764200

合成路线

111-25-1 19812-93-2 ~83% 41424-11-7

文献：Puterova, Zita; Romiszewski, Jerzy; Mieczkowski, Jozef; Gorecka, Ewa Tetrahedron, 2012 , vol. 68, # 39 p. 8172 - 8180

31835-63-9 ~% 41424-11-7

文献：Ruolene, Yu. I.; Adomenas, P. V.; Adomenene, O. K.; Denis, G. I. Journal of Organic Chemistry USSR (English Translation), 1984 , vol. 20, p. 1192 - 1195 Zhurnal Organicheskoi Khimii, 1984 , vol. 20, # 6 p. 1310 - 1314

4854-84-6 ~% 41424-11-7

文献：Ruolene, Yu. I.; Adomenas, P. V.; Adomenene, O. K.; Denis, G. I. Journal of Organic Chemistry USSR (English Translation), 1984 , vol. 20, p. 1192 - 1195 Zhurnal Organicheskoi Khimii, 1984 , vol. 20, # 6 p. 1310 - 1314

127783-75-9 ~% 41424-11-7

文献：Ruolene, Yu. I.; Adomenas, P. V.; Adomenene, O. K.; Denis, G. I. Journal of Organic Chemistry USSR (English Translation), 1984 , vol. 20, p. 1192 - 1195 Zhurnal Organicheskoi Khimii, 1984 , vol. 20, # 6 p. 1310 - 1314

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