bis[4-(dimethylamino)phenyl](phenyl)methanol hydrochloride

• ChemBase编号: 144914
• 分子式: C23H27ClN2O
• 平均质量: 382.92628
• 单一同位素质量: 382.18119117
• SMILES: CN(C)c1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)N(C)C)O.Cl
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccccc1)O)C.Cl
• InChI: InChI=1S/C23H26N2O.ClH/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17,26H,1-4H3;1H
• InChIKey: MJRWALOBODKCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[4-(dimethylamino)phenyl](phenyl)methanol hydrochloride
• IUPAC传统名: malachite green carbinol hydrochloride
• 别名: 碱性绿 4; Malachite Green hydrochloride; Basic Green 4; Malachite Green Carbinol hydrochloride

登记号

• CAS号: 123333-61-9
• MDL号: MFCD00012483
• PubChem SID: 162239126; 24852764
• PubChem CID: 16211552
• Color Index Number: 42000

理论计算性质

• LogD (pH = 5.5): 4.719376
• LogD (pH = 7.4): 4.852626
• Log P: 4.854466
• 摩尔折射率: 112.1687 cm^3
• 极化性: 41.665474 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.899614
• 质子受体: 3
• 质子供体: 1

分子性质

理化性质

• 紫外吸收波长: λmax 425 nm; λmax 615 nm (2nd)

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 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): 3
• 危险公开号: 63-25-41-50/53
• 安全公开号: 26-36/37/39-46-60-61
• GHS危险品标识: GHS05; GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H318-H361-H410
• GHS警示性声明: P273-P280-P301 + P310-P305 + P351 + P338-P501
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 主要成分: Dye content, 85%
• Empirical Formula (Hill Notation): C23H26N2O · HCl

详细说明

Sigma Aldrich - 213020

Features and Benefits
In solution, the hydrochloride loses water rapidly to give the chloride salt that corresponds to the oxalate (cat. no. 861219).
包装
25, 100 g in glass bottle