anthracene

• ChemBase编号: 5023
• 分子式: C14H10
• 平均质量: 178.2292
• 单一同位素质量: 178.07825032
• SMILES: c12ccccc1cc1ccccc1c2
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)cccc1
• InChI: InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
• InChIKey: MWPLVEDNUUSJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: anthracene
• IUPAC传统名: anthracene
• 别名: 蒽; 蒽 溶液; ANTHRACENE; Anthraxcene; Paranaphthalene; Anthracene; ANTHRACENE, SCINTILLATOR; N-β-Alanyl-3-methyl-L-histidine Nitrate; L-Anserine Nitrate Salt; Anthracene solution

登记号

• CAS号: 10030-52-1; 120-12-7
• EC号: 204-371-1
• MDL号: MFCD00001240
• Beilstein号: 1905429
• 默克索引号: 14682
• PubChem SID: 24864949; 24869704; 24859965; 24848489; 24872114; 24872170; 99443843; 24891381; 160968455
• PubChem CID: 8418
• CHEBI ID: 35298
• CHEMBL: 333179
• Chemspider ID: 8111
• DrugBank ID: DB07372
• KEGG ID: C14315
• 美国药典/FDA物质标识码: EH46A1TLD7
• 维基百科标题: Anthracene
• Color Index Number: 10790

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.9521992
• LogD (pH = 7.4): 3.9521992
• Log P: 3.9521992
• 摩尔折射率: 58.9584 cm^3
• 极化性: 25.772398 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

ALOGPS 2.1

• Log P: 4.56
• LOG S: -5.57
• 溶解度: 4.84e-04 g/l

分子性质

理化性质

• 溶解度: alcohols: soluble; benzene: soluble; chloroform: soluble; hydronaphthalenes: soluble; supercritical carbon dioxide: soluble; Water; Water: none; Methanol: 0.908g per liter; Hexane: 1.64g per liter
• 外观: blue-violet fluorescence; Colorless; Crystalline; off-white to yellow powder; white powder; White to Off-White Powder
• 熔点: 210-215 °C; 210-215 °C(lit.); 210-215°C; 213-216°C; 214-216 °C; 214-218°C; 216.4°C; 218°C; 226-228°C
• 沸点: 340 °C(lit.); 340°C; 340-342°C
• 闪点: 1.4 °F; 121 °C; 121°C(249°F); -17 °C; 249.8 °F; 250 °F; 48.2 °F; 9 °C
• 自燃点: 1004 °F
• 密度: 1.25 g/cm3 at 19.85 °C, Solid; 0.969 g/cm3 at 220 °C, liquid; 1.250
• 蒸汽压: 1 mmHg ( 145 °C)
• 蒸汽密度: 6.15 (vs air)
• 轨道能量: HOMO 5.7 eV; LUMO 1.7 eV

安全信息

• RTECS编号: CA9350000
• 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); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1090; 3077; UN3077
• 德国WGK号: 1; 2
• 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: 11-23/24/25-39/23/24/25-51/53; 11-36-50/53-66-67; 36/37/38-50/53; 43-50/53; R:45
• 安全公开号: 16-26-61; 16-36/37-45-61; 24-37-60-61; 26-60-61; S:45-53
• 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-H411; H225-H319-H336-H410; H315-H319-H335-H410; H400-H410-H317
• GHS警示性声明: P210-P260-P273-P280-P301 + P310-P311; P210-P261-P273-P305 + P351 + P338-P501; P261-P273-P305 + P351 + P338-P501; P261-P280-P302+P352-P321-P363-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1090 3/PG 2; UN 3077 9/PG 3
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... CYP1A2(1544)

产品相关信息

• 纯度: ~98%; ≥90% (GC); ≥96.0% (GC); ≥99%; 90+%; 97%; 98%; 99%
• 浓度: 1000 μg/mL in acetone; 200 μg/mL in methanol
• 级别: analytical standard; analytical standard, for environmental analysis; purum; reagent grade; ReagentPlus®; sublimed grade; technical; TraceCERT®; zone-refined
• 包装: ampule of 1 mL; ampule of 5000 mg
• 有效期: (limited shelf life, expiry date on the label)
• 干燥失重: 0.5 wt. % loss on heating, 155°C (typical, TGA)
• 升华残渣: ~1%; ≤0.2%
• Empirical Formula (Hill Notation): C14H10

详细说明

MP Biomedicals - 05212659

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05210714

MP Biomedicals Rare Chemical collection

DrugBank - DB07372

Drug information: experimental

Sigma Aldrich - 694959

General description
可按要求提供 TGA/DSC 指定批次追溯
包装
5, 25 g in glass bottle
Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - A8637

Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - A3885

Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - 07671

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 331481

包装
1 g in glass bottle
250 mg in glass bottle
Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - 10590

Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - A89200

包装
100, 500 g in poly bottle
5 g in glass bottle
Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - 141062

包装
1 g in glass bottle
25, 100 g in poly bottle
Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 10600

Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - 48567

Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.

Sigma Aldrich - 31581

Application
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol 1,2.