1,3-dichlorobenzene

• ChemBase编号: 110209
• 分子式: C6H4Cl2
• 平均质量: 147.00196
• 单一同位素质量: 145.96900549
• SMILES: Clc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cl
• InChI: InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: ZPQOPVIELGIULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dichlorobenzene
• IUPAC传统名: 3-dichlorobenzene
• 别名: 1,3-二氯苯 溶液; 1,3-二氯苯; 1,3-Dichlorobenzene; m-DICHLOROBENZENE; 1,3-Dichlorobenzene solution; 1,3-Dichlorobenzene; m-Dichlorobenzene

登记号

• CAS号: 541-73-1
• EC号: 200-659-6; 208-792-1
• MDL号: MFCD00000573
• Beilstein号: 956618
• 默克索引号: 143055
• PubChem SID: 162095933; 24865051; 24871991; 24862392; 24847149; 24872044; 24861664
• PubChem CID: 10943

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.1813352
• LogD (pH = 7.4): 3.1813352
• Log P: 3.1813352
• 摩尔折射率: 35.6676 cm^3
• 极化性: 14.078041 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

• 熔点: -25.5°C; -25°C; -25--22 °C(lit.)
• 沸点: 172-173 °C(lit.); 173°C; 173°C
• 闪点: 10 °C; 152.6 °F; 50 °F; 63°C(145°F); 67 °C
• 密度: 1.288; 1.288 g/mL at 25 °C(lit.); 1.29 g/ml
• 折射率: 1.5460; n20/D 1.546; n20/D 1.546(lit.)
• 蒸汽压: 5 mmHg ( 38.8 °C)

安全信息

• RTECS编号: CZ4499000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1230; 3082; UN3082
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3; 9
• 联合国危险货物包装类别(PG): 2; 3; III
• 危险公开号: 11-23/24/25-39/23/24/25; 22-51/53; R:22-51/53
• 安全公开号: 61; 7-16-36/37-45; S:61
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H301-H311-H331-H370; H302-H227-H411; H302-H411
• GHS警示性声明: P210-P260-P280-P301 + P310-P311; P210-P280-P273-P301+P312-P403+P235-P501A; P273
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 3082 9/PG 2; UN 3082 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); ≥99.0% (GC); 95+%; 98%
• 浓度: 200 μg/mL in methanol; 5000 μg/mL in methanol
• 级别: analytical standard; PESTANAL®, analytical standard; puriss.; purum
• 包装: ampule of 1 mL; ampule of 5000 mg
• 杂质: ~0.5% 1,2-dichlorobenzene; ~1.0% 1,4-dichlorobenzene
• Empirical Formula (Hill Notation): C6H4Cl2

详细说明

MP Biomedicals - 05214121

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 113808

包装
100, 500 g in glass bottle

Sigma Aldrich - 36708

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

参考文献

• Lithiation with n-BuLi at low temperature gives 2,6-dichlorophenyllithium, which reacts with electrophiles in good yield: Synthesis, 803 (1988).
• For coupling with aryl Grignards in the synthesis of m-terphenyls, see: Synthesis, 1455 (1996).