7,12-Dimethylbenz(a)ant racene

• CAS: 57-97-6
• Catalog Number: ACM57976
• Category: Other Products
• Molecular Weight: 256.3g/mol
• Molecular Formula: C20H16
• Description: 7,12-dimethylbenz[a]anthracene appears as yellow to greenish-yellow crystals or a yellow solid. Odorless. Maximum fluorescence at 440 nm. Bluish-violet fluorescence in UV light. (NTP, 1992)
• IUPAC Name: 7,12-dimethylbenzo[a]anthracene
• Canonical SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C
• 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
• InChI Key: ARSRBNBHOADGJU-UHFFFAOYSA-N
• Melting Point: 252 to 253 °F (NTP, 1992);122.5 °C;123 °C
• Flash Point: 187 °F (NTP, 1992)
• Solubility: less than 1 mg/mL at 64° F (NTP, 1992);1.52e-07 M;In water, 0.061 mg/L water at 25 °C;In water, 0.039 mg/L water (average of 6 measured values from literature at 24-27 °C);Slightly soluble in alcohol; soluble in carbon disulfide, toluene;May be solubilized in water by purines such as caffeine, tetramethyluric acid; nucleosides, adenosine, & guanosine also show a solvent action;Freely soluble in benzene; moderately soluble in acetone; slightly soluble in alcohol
• Color/Form: Plates, leaflets from acetone-alcohol, faint greenish-yellow tinge;Pale yellow plates from alcohol, acetic acid
• Complexity: 346
• Covalently-Bonded Unit Count: 1
• Decomposition: Hazardous decomposition products formed under fire conditions - Carbon oxides.[Sigma-Aldrich; Safety Data Sheet for 7,12-Dimethylbenz;When heated to decomposition it emits acrid smoke and irritating fumes.
• EC Number: 200-359-5
• Exact Mass: 256.125201g/mol
• Formal Charge: 0
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 20
• LogP: 5.8 (LogP);log Kow = 5.80
• Monoisotopic Mass: 256.125201g/mol
• NSC Number: 408823
• Odor: Odorless[NOAA; CAMEO Chemicals. Database of Hazardous Materials. 7,12-Dimethylbenz
• Other Experimental: Henry's Law constant = 3.8X10-6 atm-cu m/mol at 25 °C (estimated from vapor pressure & water solubility);Hydroxyl radical reaction rate constant = 1.6X10-10 cu cm/molec-sec at 25 deg C (est)
• Rotatable Bond Count: 0
• RTECS Number: CW3850000
• Stability: Stable under recommended storage conditions.[Sigma-Aldrich; Safety Data Sheet for 7,12-Dimethylbenz
• UNII: F05B6S0395
• UN Number: 3077
• Vapor Pressure: 6.8X10-7 mm Hg at 25 °C
• XLogP3: 5.8