anthracene

• ChemBase ID: 5023
• Molecular Formular: C14H10
• Molecular Mass: 178.2292
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene
• IUPAC Traditional name: anthracene
• Synonyms: ANTHRACENE; Anthraxcene; Paranaphthalene; Anthracene; ANTHRACENE, SCINTILLATOR; N-β-Alanyl-3-methyl-L-histidine Nitrate; L-Anserine Nitrate Salt; Anthracene solution; 蒽; 蒽 溶液

Database IDs

• CAS Number: 120-12-7; 10030-52-1
• EC Number: 204-371-1
• MDL Number: MFCD00001240
• Beilstein Number: 1905429
• Merck Index: 14682
• PubChem SID: 160968455; 24872114; 24891381; 24864949; 24869704; 24859965; 24848489; 24872170; 99443843
• PubChem CID: 8418
• CHEBI ID: 35298
• CHEMBL: 333179
• Chemspider ID: 8111
• DrugBank ID: DB07372
• KEGG ID: C14315
• Unique Ingredient Identifier: EH46A1TLD7
• Wikipedia Title: Anthracene
• Color Index Number: 10790

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9521992
• LogD (pH = 7.4): 3.9521992
• Log P: 3.9521992
• Molar Refractivity: 58.9584 cm^3
• Polarizability: 25.772398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.56
• LOG S: -5.57
• Solubility (Water): 4.84e-04 g/l

PROPERTIES

Physical Property

• Solubility: 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
• Apperance: blue-violet fluorescence; Colorless; Crystalline; off-white to yellow powder; white powder; White to Off-White Powder
• Melting Point: 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
• Boiling Point: 340 °C(lit.); 340°C; 340-342°C
• Flash Point: 1.4 °F; 121 °C; 121°C(249°F); -17 °C; 249.8 °F; 250 °F; 48.2 °F; 9 °C
• Auto Ignition Point: 1004 °F
• Density: 1.25 g/cm3 at 19.85 °C, Solid; 0.969 g/cm3 at 220 °C, liquid; 1.250
• Vapor Pressure: 1 mmHg ( 145 °C)
• Vapor Density: 6.15 (vs air)
• Orbital energy: HOMO 5.7 eV; LUMO 1.7 eV

Safety Information

• RTECS: CA9350000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 1090; 3077; UN3077
• German water hazard class: 1; 2
• Hazard Class: 3; 9
• Packing Group: 2; 3; III
• Risk Statements: 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
• Safety Statements: 16-26-61; 16-36/37-45-61; 24-37-60-61; 26-60-61; S:45-53
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301 + H311 + H331-H370-H411; H225-H319-H336-H410; H315-H319-H335-H410; H400-H410-H317
• GHS Precautionary statements: 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1090 3/PG 2; UN 3077 9/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ~98%; ≥90% (GC); ≥96.0% (GC); ≥99%; 90+%; 97%; 98%; 99%
• Concentration: 1000 μg/mL in acetone; 200 μg/mL in methanol
• Grade: analytical standard; analytical standard, for environmental analysis; purum; reagent grade; ReagentPlus®; sublimed grade; technical; TraceCERT®; zone-refined
• Packaging: ampule of 1 mL; ampule of 5000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Loss on Drying: 0.5 wt. % loss on heating, 155°C (typical, TGA)
• Sublimation Residue: ~1%; ≤0.2%
• Empirical Formula (Hill Notation): C14H10

DETAILS

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
TGA/DSC Lot specific traces available upon request
Packaging
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.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 331481

Packaging
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

Packaging
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

Packaging
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.
Legal Information
ReagentPlus is a registered trademark of 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.