3-(trifluoromethyl)aniline

• ChemBase编号: 8812
• 分子式: C7H6F3N
• 平均质量: 161.1244496
• 单一同位素质量: 161.04523386
• SMILES: c1cc(cc(c1)C(F)(F)F)N
• Canonical SMILES: Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
• InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)aniline
• IUPAC传统名: 3-(trifluoromethyl)aniline
• 别名: α,α,α-三氟间甲苯胺; 3-氨基三氟甲苯; 3-(三氟甲基)苯胺; 3-Aminobenzotrifluoride; 3-Aminobenzotrifluoride 98%; 3-(Trifluoromethyl)aniline; 3-Aminobenzotrifluoride 99%; m-AMINOBENZOTRIFLUORIDE; 3-(trifluoromethyl)aniline; 3-Aminobenzotrifluoride; m-ABTF; m-Trifluoromethylaniline; α,α,α-Trifluoro-m-toluidine; 3-(Trifluoromethyl)aniline; 3-aminotrifluoromethylbenzene

登记号

• CAS号: 5098-16-8; 98-16-8
• EC号: 202-643-4
• MDL号: MFCD00007797
• Beilstein号: 387672
• PubChem SID: 24846003; 160972119; 24890833
• PubChem CID: 7375
• CHEMBL: 1162293
• Chemspider ID: 7097
• 维基百科标题: 3-(Trifluoromethyl)aniline

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.01985
• LogD (pH = 7.4): 2.022139
• Log P: 2.0221684
• 摩尔折射率: 36.7321 cm^3
• 极化性: 12.660312 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 5-6 °C(lit.); 5-6°C; 5-6°C
• 沸点: 187 °C(lit.); 187°C; 187-189°C; 187-189°C
• 闪点: 188.6 °F; 85°C; 85°C(185°F); 87 °C; 87°C
• 密度: 1.29; 1.29 g/mL at 25 °C(lit.); 1.290; 1.295
• 折射率: 1.48; 1.4800; n20/D 1.480; n20/D 1.480(lit.)
• 蒸汽压: 0.3 mmHg ( 20 °C)

安全信息

• 保存注意事项: IRRITANT, TOXIC; Very Toxic
• RTECS编号: XU9180000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2948; UN2948
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 21/22-26-33-36-51/53; 22-24-26-33
• 安全公开号: 26-28-36/37-45-61; 36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H302 + H312-H330-H373; H330-H302-H312-H319-H373-H227-H401-H411
• GHS警示性声明: P260-P280-P284-P310; P280H-P273-P305+P351+P338-P302+P352-P309-P310
• 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 2948 6.1/PG 2

产品相关信息

• 纯度: ≥90% (GC); ≥99%; 98%; 99%
• 级别: technical
• 线性分子式: CF3C6H4NH2

详细说明

MP Biomedicals - 05211426

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC1030

Intermediate for the synthesis of several pharmaceuticals including Bendrofluazide

Apollo Scientific Ltd - PC1030A

Intermediate for the synthesis of several pharmaceuticals including Bendrofluazide

Sigma Aldrich - A41801

包装
5, 100, 500 g in glass bottle

参考文献

• Used in an example of a general method for the conversion of aromatic amines to sulfonyl chlorides by reaction of the diazonium chlorides with SO₂: Org. Synth. Coll., 7, 508 (1990).