CAS 57-97-6 7,12-Dimethylbenz(a)ant racene - Materials / Alfa Chemistry

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7,12-Dimethylbenz(a)ant racene

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Catalog Number

ACM57976

CAS Number

57-97-6

Product Name

7,12-Dimethylbenz(a)ant racene

Structure

Category

Electroluminescence Materials

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

Molecular Weight

256.3g/mol

Molecular Formula

C20H16

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

EC Number

200-359-5

Exact Mass

256.125201g/mol

Formal Charge

Heavy Atom Count

Log P

5.8 (LogP);log Kow = 5.80

MeSH Entry Terms

7,12 Dimethylbenzanthracene;7,12-dimethylbenz(a)anthracene;7,12-Dimethylbenzanthracene;9,10-Dimethyl-1,2-benzanthracene

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

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