(1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene

• ChemBase编号: 19118
• 分子式: C8H8
• 平均质量: 104.14912
• 单一同位素质量: 104.06260026
• SMILES: C1=CC=CC=CC=C1
• Canonical SMILES: C1=CC=CC=CC=C1
• InChI: InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-
• InChIKey: KDUIUFJBNGTBMD-BONZMOEMSA-N

名称和登记号

名称

• IUPAC标准名: (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene; cycloocta-1,3,5,7-tetraene
• IUPAC传统名: cyclooctatetraene; 1,3,5,7-cyclooctatetraene
• 别名: 环辛四烯; 1,3,5,7-环辛四烯; [8]-annulene; Cyclooctatetraene; COT; Cycloocta-1,3,5,7-tetraene; Cyclooctatetraene; (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene; 1,3,5,7-COT; 1,3,5,7-Cyclooctatetraene

登记号

• CAS号: 629-20-9
• EC号: 211-080-3
• MDL号: MFCD00004161
• Beilstein号: 2496800
• PubChem SID: 24857857; 160982425; 24848370
• PubChem CID: 637866
• Chemspider ID: 553448
• 维基百科标题: Cyclooctatetraene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.1088626
• LogD (pH = 7.4): 2.1088626
• Log P: 2.1088626
• 摩尔折射率: 41.2744 cm^3
• 极化性: 13.8722925 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: immiscible in water
• 外观: Clear yellow
• 熔点: -5 – -3 °C (268 – 270 K); -5 to -3°C; -5°C; -5°C; -5--3 °C(lit.)
• 沸点: 142 – 143 °C (415 – 416 K); 142-143 °C(lit.); 142-143°C; 142-143°C
• 闪点: -11 °C; 20°C(68°F); 22 °C; 22°C; 71.6 °F
• 自燃点: 561 °C
• 密度: 0.925; 0.925 g/mL at 25 °C(lit.); 0.9250 g/cm^3, liquid
• 折射率: 1.537; 1.5370; n20/D 1.537; n20/D 1.537(lit.)

安全信息

• 保存注意事项: Highly Flammable/Teratogenic/Harmful/Air Sensitive/Keep Cold/Store under Argon; KEEP COLD, FLAMMABLE; Light Sensitive
• RTECS编号: CY1400000
• 欧盟危险性物质标志: Carc. Cat. 1; Flammable (F); Muta. Cat. 2; Toxic (T); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2358; UN2358
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-36/37/38-62; 10-36/37/38-65; R45, R46, R11, R36/38,; R48/23/24/25, R65
• 安全公开号: 16-26-37-62; 26-62; S53, S45
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• NFPA704:
  

  4

  3

  0
• GHS危险声明: H225-H304-H315-H319-H335; H225-H361-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P301 + P310-P305 + P351 + P338-P331
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2358 3/PG 2
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); 98%; 98%, stab. with 200ppm IRGANOX? 1076
• 级别: purum
• 其他组分: ~0.1% hydroquinone as stabilizer; 0.1% hydroquinone as inhibitor
• Empirical Formula (Hill Notation): C8H8

详细说明

MP Biomedicals - 05206904

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR40454

Stabilised with 0.1% hydroquinone

Sigma Aldrich - 138924

包装
1, 5 g in glass bottle