7,12-dimethyltetraphene

• ChemBase ID: 105429
• Molecular Formular: C20H16
• Molecular Mass: 256.34104
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,12-dimethyltetraphene
• IUPAC Traditional name: 7,12-dimethylbenz(a)anthracene
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9685187
• LogD (pH = 7.4): 5.9685187
• Log P: 5.9685187
• Molar Refractivity: 85.491 cm^3
• Polarizability: 36.957024 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Do you have solubility information on this product that you would like to share?
• Melting Point: 122-123; 122-123 °C(lit.); 122–123 °C
• Vapor Pressure: Negligible

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CW3850000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 3077
• German water hazard class: 3
• Hazard Class: 3; 9
• Packing Group: 2; 3; III
• Australian Hazchem: 2X
• Risk Statements: 45-22; 45-23/24/25-39/23/24/25; R:22-58; R45 R22
• Safety Statements: 53-36/37-45; S:29-36/37/39-61; S53 S36/37 S45
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: T (Toxic)
• GHS Hazard statements: H301-H311-H331-H350-H370; H302-H350
• GHS Precautionary statements: P201-P260-P280-P301 + P310-P311; P201-P308 + P313
• Personal Protective Equipment: 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
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

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.
Packaging
1, 5 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 216267

Application
One of the most potent carcinogenic polycyclic aromatic hydrocarbons.1