tetraphene

• ChemBase ID: 102967
• Molecular Formular: C18H12
• Molecular Mass: 228.28788
• Monoisotopic Mass: 228.09390038
• SMILES: c1ccc2cc3c(ccc4ccccc34)cc2c1
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)ccc2c1cccc2
• InChI: InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
• InChIKey: DXBHBZVCASKNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraphene
• IUPAC Traditional name: benz[a]anthracene
• Synonyms: 1,2-Benzanthracene; Tetraphene; BENZ[α]ANTHRACENE; Benz[a]anthracene; Benzo[a]anthracene solution; Benz[a]anthracene solution; Benzanthracene; Benzanthrene; Benzo[b]phenanthrene; Benz(a)anthracene; 1,2-苯并蒽; 四芬; 苯并[a]蒽; 苯并[A]蒽 溶液; 苯并[a]蒽 溶液

Database IDs

• CAS Number: 56-55-3
• EC Number: 200-280-6; 203-806-2
• MDL Number: MFCD00003599
• Beilstein Number: 1909298
• PubChem SID: 24892206; 24847436; 24862991; 24891636; 24872107; 162089605; 24872175
• PubChem CID: 5954
• CHEBI ID: 51348
• Chemspider ID: 5739
• KEGG ID: C14317
• Unique Ingredient Identifier: C5PLF6152K
• Wikipedia Title: Benz(a)anthracene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.941676
• LogD (pH = 7.4): 4.941676
• Log P: 4.941676
• Molar Refractivity: 75.4086 cm^3
• Polarizability: 33.47622 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 157-159 °C(lit.); 158°C; 158-162 °C
• Boiling Point: 437.6 °C(lit.); 438°C
• Flash Point: -.4 °F; -18 °C; 209.1 °C
• Density: 1.19 g/cm^3

Safety Information

• RTECS: CV9275000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1145; 3077
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-38-50/53-65-67; 40-52/53; 45-50/53
• Safety Statements: 36/37-61; 53.1-45-60-61; 53-45-60-61; 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H336-H410; H350-H410; H351-H412
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P210-P261-P273-P301 + P310-P331-P501; P273-P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

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

Product Information

• Purity: ~95%; ≥98.0% (GC/HPLC); 99%
• Concentration: 100 ng/μL in cyclohexane; 200 μg/mL in methylene chloride
• Grade: analytical standard; analytical standard, for environmental analysis; BCR® certified Reference Material; for experimental carcinogenesis; purum
• Packaging: ampule of 1 mL; ampule of 100 mg
• Empirical Formula (Hill Notation): C18H12

DETAILS

MP Biomedicals - 02150113

Purity: ~ 95%
Yellow crystals.
CARCINOGENIC!

Sigma Aldrich - B2209

Packaging
1 g in glass bottle
500 mg in glass bottle

Sigma Aldrich - BCR271

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 12090

Other Notes
Induces the formation of UDP-glucuronyltransferase (51K) of the liver of B6 mice1