7,12-dimethyltetraphene

• ChemBase编号: 105429
• 分子式: C20H16
• 平均质量: 256.34104
• 单一同位素质量: 256.12520051
• SMILES: Cc1c2ccc3ccccc3c2c(C)c2ccccc12
• Canonical SMILES: Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
• InChI: InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
• InChIKey: ARSRBNBHOADGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,12-dimethyltetraphene
• IUPAC传统名: 7,12-dimethylbenz(a)anthracene
• 别名: 1,4-二甲基-2,3-苯并菲; 9,10-二甲基-1,2-苯并蒽; 7,12-二甲基苯并[a]蒽; 7,12-二甲基苯并[a]蒽 溶液; 7,12-Dimethylbenz(a)anthracene; 7,12-Dimethylbenz-[a]-anthracene; 9,10-DIMETHYL-1,2-BENZANTHRACENE; DMBA; 1,4-Dimethyl-2,3-benzophenanthrene; 9,10-Dimethyl-1,2-benzanthracene; 7,12-Dimethylbenz[a]anthracene; 7,12-Dimethylbenz[a]anthracene solution

登记号

• CAS号: 57-97-6
• EC号: 200-359-5
• MDL号: MFCD00003600
• Beilstein号: 1912135
• PubChem SID: 24865324; 24893738; 162092358; 24867845
• PubChem CID: 6001
• CHEBI ID: 254496
• CHEMBL: 329673
• Chemspider ID: 5779
• 维基百科标题: 7,12-Dimethylbenz(a)anthracene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.9685187
• LogD (pH = 7.4): 5.9685187
• Log P: 5.9685187
• 摩尔折射率: 85.491 cm^3
• 极化性: 36.957024 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: false

分子性质

理化性质

• 溶解度: Do you have solubility information on this product that you would like to share?
• 熔点: 122-123; 122-123 °C(lit.); 122–123 °C
• 蒸汽压: Negligible

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: CW3850000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1230; 3077
• 德国WGK号: 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
• 澳大利亚Hazchem: 2X
• 危险公开号: 45-22; 45-23/24/25-39/23/24/25; R:22-58; R45 R22
• 安全公开号: 53-36/37-45; S:29-36/37/39-61; S53 S36/37 S45
• 欧盟危险货物分类: M7
• 欧盟危险识别号(EUHIN): 13
• 美国ERG指导号: 171
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Danger
• 主要危害: T (Toxic)
• GHS危险声明: H301-H311-H331-H350-H370; H302-H350
• GHS警示性声明: P201-P260-P280-P301 + P310-P311; P201-P308 + P313
• 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 1230 3/PG 2; UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~95-97%; ≥95%; ≥95.0% (TLC); ≥98%; 98%
• 浓度: 1000 μg/mL in methanol
• 级别: analytical standard; for experimental carcinogenesis; purum
• 包装: ampule of 1 mL; ampule of 100 mg
• Empirical Formula (Hill Notation): C20H16

详细说明

MP Biomedicals - 02190193

Purity: ~95-97%
CARCINOGENIC!

Sigma Aldrich - D3254

Application
Do you have application information on this product that you would like to share?
Biochem/physiol Actions
The oxidation of DMBA by P450 enzymes produces metabolites that form covalent adducts with DNA and the formation within DNA of depurinated abasic sites. It is most commonly used to induce skin or mammary tumors in animals, though it also can induce leukemias and tumors at other sites.
包装
1, 5 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 216267

Application
最有效的多环芳烃致癌物之一。1