(2H6)benzene

• ChemBase编号: 126921
• 分子式: C6H6
• 平均质量: 78.11184
• 单一同位素质量: 78.04695019
• SMILES: c1ccccc1
• Canonical SMILES: c1ccccc1
• InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
• InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₆)benzene
• IUPAC传统名: deuterated benzene
• 别名: 氘代苯; 苯-d6; Deuterated benzene; Hexadeuterobenzene; Benzene-d6; Pyridine-d; Benzene-d

登记号

• CAS号: 1076-43-3; 7291-22-7
• EC号: 214-061-8; 203-720-2
• MDL号: MFCD00044639; MFCD00003010
• Beilstein号: 1905426; 114377
• PubChem SID: 24880585; 24854196; 24867198; 162221247; 24850534; 24849165; 24853970; 24854204; 24850541; 24867652; 24879058; 24862469; 24858685; 24879953; 24874252; 24867864
• PubChem CID: 71601
• Chemspider ID: 64671
• 维基百科标题: Deuterated_benzene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.9732459
• LogD (pH = 7.4): 1.9732459
• Log P: 1.9732459
• 摩尔折射率: 26.058 cm^3
• 极化性: 10.40423 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

• 外观: Liquid; Liquid in prescored ampoules, 0.75ml/ampoule; Liquid, in prescored ampoule, 0.75ml/ampoule
• 熔点: -42°C; 6.8 °C(lit.); 6.8°C; 6.85°C (280K)
• 沸点: 115°C; 71.85°C (345K); 79.1 °C/760 mmHg(lit.); 79.1°C
• 闪点: −11 °C; -11 °C; -11°C(12°F); 12.2 °F; 20°C(68°F)
• 密度: 0.950; 0.950 g cm^−3; 0.950 g/mL at 25 °C(lit.); 1.05
• 折射率: 1.4986; 1.506; n20/D 1.497(lit.)
• 热容: 152.46 J K^−1 mol^−1
• 质量偏移: M+6

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); X
• 联合国危险货物编号: 1114; UN1114; UN1282
• 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: 11-20/21/22; 45-46-11-36/38-48/23/24/25-65; R45, R46, R11, R36/38, R48/23/24/25, R65
• 安全公开号: 26-28; 53-45; S53, S45
• TSCA收录: 否; 是
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Danger
• NFPA704:
  

  3

  2

  0
• GHS危险声明: H225-H301-H311-H332; H225-H304-H315-H319-H340-H350-H372; H225-H340-H350-H372-H304-H315-H319
• GHS警示性声明: P201-P210-P301 + P310-P305 + P351 + P338-P308 + P313-P331; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P301+P310-P303+P361+P353-P361-P405-P501A
• 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 1114 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 级别: analytical standard; anhydrous
• 同位素纯度: ≥99.96 atom % D; 100.0 atom % D; 99 atom % D; 99.6 atom % D; 99.96 atom % D
• 包装: ampule of 1000 mg; pk of 10 × 0.5 mL; pk of 10 × 0.75 mL; pk of 10 × 1 mL; pk of 5 × 0.5 mL
• 杂质: <10 ppm water
• 其他组分: 0.03 % (v/v) TMS; 0.03% TMS; 1 % (v/v) TMS
• Empirical Formula (Hill Notation): C6D6

详细说明

Sigma Aldrich - 441325

包装
1 pkg in ampule

Sigma Aldrich - 308722

包装
5×0.5 mL in ampule

Sigma Aldrich - 549118

包装
1 pkg in ampule

Sigma Aldrich - 570680

包装
50 g in glass bottle

Sigma Aldrich - 233358

包装
10 g in ampule
25, 50 g in glass bottle

Sigma Aldrich - 236888

包装
1 pkg in ampule

Sigma Aldrich - 236977

包装
1 pkg in ampule

Sigma Aldrich - 434515

包装
1 pkg in ampule

Sigma Aldrich - 296139

包装
25 g in glass bottle

Sigma Aldrich - 522104

包装
10 g in glass bottle

Sigma Aldrich - 718262

包装
10×0.5, 10×0.6 mL in ampule

Sigma Aldrich - 561509

包装
10×0.75 mL in ampule

Sigma Aldrich - 175978

包装
10 g in ampule
50 g in glass bottle

Sigma Aldrich - 151815

包装
10 g in ampule
10, 25, 50 g in glass bottle
10×0.75, 10×1 mL in ampule
100 g in Sure/Seal™

Sigma Aldrich - 175870

包装
10×0.5, 10×1 mL in ampule
25 g in glass bottle
5 g in ampule

Sigma Aldrich - 364940

包装
10 g in ampule
25, 50 g in glass bottle