4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

• ChemBase编号: 289
• 分子式: C25H30ClN3
• 平均质量: 407.9788
• 单一同位素质量: 407.21282566
• SMILES: N(c1ccc(/C(=C/2\C=CC(=[N+](C)C)C=C2)/c2ccc(N(C)C)cc2)cc1)(C)C.[Cl-]
• Canonical SMILES: C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccc(cc2)N(C)C)/C=C1)C.[Cl-]
• InChI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
• InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC传统名: gentian violet chloride
• 商标名: Hecto Violet R; Hectograph Violet SR; Hexamethyl Violet; Hexamethylpararosaniline chloride; Hidaco Brilliant Crystal Violet; Hidaco crystal Violet; Meroxyl-Wander; Meroxylan-Wander; Methyl Violet 10B; Methyl Violet 10BD; Methyl Violet 10BK; Methyl Violet 10BN; Methyl Violet 10BNS; Methyl Violet 10BO; Methyl Violet 5BNO; Methyl Violet 5BO; Methyl Violet 6B; Methyl violet; Methylrosaniline chloride; Mitsui Crystal Violet; Oxiuran; Oxycolor; Oxyozyl; Paper Blue R; Plastoresin Violet 5BO; Pyoktanin; Vermicid; Vianin; Viocid; Violet 5BO; Violet 6BN; Violet CP; Violet XXIII; crystal violet for microscopy; gentian violet gr; gention violet alchoholic staining solution; methylrosanilinium chloride; Adergon; Aizen Crystal Violet; Aizen Crystal Violet Extra Pure; Aniline Violet; Aniline Violet pyoktanine; Atmonil; Avermin; Axuris; Badil; Basic Violet 3; Basic Violet BN; Basic Violet-3; Bismuth Violet; Brilliant Violet 5B; C.I. Basic Violet 3; Calcozine Violet 6BN; Calcozine Violet C; Crystal Violet 10B; Crystal Violet 5BO; Crystal Violet 6B; Crystal Violet 6BO; Crystal Violet AO; Crystal Violet AON; Crystal Violet BP; Crystal Violet BPC; Crystal Violet Extra Pure; Crystal Violet Extra Pure APN; Crystal Violet Extra Pure APNX; Crystal Violet FN; Crystal Violet HL2; Crystal Violet O; Crystal Violet Pure DSC; Crystal Violet Pure DSC Brilliant; Crystal Violet SS; Crystal Violet Technical; Crystal Violet USP; Crystal Violet base; Crystal Violet chloride; Crystal Violet chloride salt; GV-Eleven; Genapax; Gentersal; Gentiaverm; Genticid; Gentioletten; Gvs
• 别名: 结晶紫; 结晶紫, ACS; 六甲副蔷薇苯胺氯化物; 甲基紫 10B; 碱性紫 3; 结晶紫; 龙胆紫; 龙胆紫; Gram-Hucker’s stain solution (I); 龙胆紫 溶液; 结晶紫 溶液; BRILLIANT VIOLET; Crystal Violet; Crystal Violet; Gentian Violet; Gentian violet; Crystal violet; Basic Violet 3; Hexamethylpararosaniline chloride; Methyl Violet 10B; N-[4-[Bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium Chloride; Adergon; Crystal Violet Chloride; Gentersal; Meroxyl; Oxiuran; Oxycolor; Oxyozyl; Violet CP; Violet XXIII; C.I. 42555; Crystal Violet, ACS; Gentian Violet; Gentian Violet B; Methyl violet; CARBOL CRYSTAL VIOLET; HEXAMETHYL VIOLET; CARBOL GENTIAN VIOLET; GENTIAN VIOLET, ACS; Methylrosaniline chloride; Gentian Violet solution; Gram-Hucker’s stain solution (I); Gentian Violet solution; Crystal violet solution

登记号

• CAS号: 14426-25-6; 39393-39-0; 548-62-9; 8004-87-3
• EC号: 208-953-6
• MDL号: MFCD00011750
• Beilstein号: 4077708; 3580948; 8464808
• 默克索引号: 144395
• PubChem SID: 24882056; 24859768; 24892842; 24895083; 24870082; 24859619; 46505353; 24892272; 24892651; 24872296; 24895895; 160963752
• PubChem CID: 11057; 3468; 196986
• CHEMBL: 64894
• Chemspider ID: 170606
• 维基百科标题: Methyl_violet
• Color Index Number: 42555

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3081571
• LogD (pH = 7.4): 1.3943535
• Log P: 1.3955112
• 摩尔折射率: 146.0039 cm^3
• 极化性: 45.870586 Å^3
• 极化表面积: 9.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.87
• LOG S: -5.32
• 溶解度: 1.93e-03 g/l

分子性质

• 溶解度: 4 mg/mL; Chloroform; DMSO; Soluble in water, ethanol, insoluble in xylene
• 外观: Dark Green Solid; Green to dark-green powder; Powder; S. No.: 785
• 熔点: 137 °C (279 °F) – decomposes; 205 °C (dec.)(lit.); 208-210°C; 215°C; ca 215°C dec.
• 闪点: 37 °C; 98.6 °F
• 紫外吸收波长: / passes test; λmax 590 nm
• 疏水性(logP): 3.18

• 保存条件: -20°C; Amber Vial, Refrigerator; Room Temperature (15-30°C); Room Temperature (15-30°C), Protect from light
• RTECS编号: BO9000000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 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: 1993; 2790; 3077; UN3077
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3; 8; 9
• 联合国危险货物包装类别(PG): 2; 3; III
• 危险公开号: 10-40-51/53; 22-40-41-50/53; 34-51/53; 45-22-41-50/53-68; 51/53; R:22-40
• 安全公开号: 26-36/37/39-45-61; 26-36/37/39-46-60-61; 36/37-61; 53-26-36/37/39-45-61; 61; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07; GHS08; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H226-H319-H351-H412; H302-H315-H318-H341-H350-H410; H302-H315-H318-H351-H410; H302-H318-H351-H410; H314-H411; H318-H351-H400-H410-H302; H411
• GHS警示性声明: P201-P273-P280-P305 + P351 + P338-P308 + P313-P501; P273; P273-P280-P305 + P351 + P338-P310; P273-P280-P305 + P351 + P338-P501; P273-P281-P305 + P351 + P338; P280-P281-P305+P351+P338-P310-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; 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; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3; UN 2790 8/PG 2; UN 3077 9/PG 3

• 纯度: ≥90.0% anhydrous basis; 90+%; Dye Content ~95%