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13345-64-7

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Basic Information
CAS No.: 13345-64-7
Name: 7,8,12-trimethylbenz(a)anthracene
Molecular Structure:
Molecular Structure of 13345-64-7 (7,8,12-trimethylbenz(a)anthracene)
Formula: C21H18
Molecular Weight: 270.374
Synonyms: 7,8,12-Trimethylbenz[a]anthracene
Density: 1.123g/cm3
Melting Point: 127-128 °C
Boiling Point: 482.9°C at 760 mmHg
Flash Point: 240°C
Safety: Poison by intravenous route. Experimental reproductive effects. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 0.00000
LogP: 6.07140
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Chemistry

Product Name: 7,8,12-Trimethylbenz(a)anthracene (CAS NO.13345-64-7)


Molecular Formula: C21H18
Molecular Weight: 270.3676g/mol
Mol File: 13345-64-7.mol
Boiling point: 482.9 °C at 760 mmHg
Flash Point: 240 °C
Density: 1.123 g/cm3
Surface Tension: 47.5 dyne/cm
Enthalpy of Vaporization: 71.94 kJ/mol
Vapour Pressure: 5.14E-09 mmHg at 25°C
XLogP3-AA: 6.2
H-Bond Donor: 0
H-Bond Acceptor: 0
IUPAC Name: 7,8,12-trimethylbenzo[b]phenanthrene
Canonical SMILES: CC1=CC=CC2=C1C(=C3C=CC4=CC=CC=C4C3=C2C)C
InChI: InChI=1S/C21H18/c1-13-7-6-10-17-15(3)21-18(14(2)20(13)17)12-11-16-8-4-5-
9-19(16)21/h4-12H,1-3H3 
InChIKey: NQIIOABBGPROQW-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

sln-dmg-par 5 mmol/L

     MUREAV    Mutation Research. 125 (1984),243.
2.    

sce-rat:bmr 270 mg/L

     JJIND8    JNCI, Journal of the National Cancer Institute. 67 (1981),831.
3.    

ivn-rat TDLo:175 mg/kg/10W-I:CAR

     JEMEAV    Journal of Experimental Medicine. 131 (1970),321.
4.    

ivn-mus TDLo:20 mg/kg:ETA,REP

     MOPMA3    Molecular Pharmacology. 4 (1968),427.
5.    

ivn-rat LD50:125 mg/kg

     MOPMA3    Molecular Pharmacology. 4 (1968),427.
6.    

ivn-mus LD50:50 mg/kg

     MOPMA3    Molecular Pharmacology. 4 (1968),427.

Safety Profile

Poison by intravenous route. Experimental reproductive effects. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 7,8,12-Trimethylbenz(a)anthracene ,its CAS NO. is 13345-64-7,the synonyms is 3-05-00-02426 (Beilstein Handbook Reference) ; 5:9:10-Trimethyl-1:2-benzanthracene ; 7,8,12-TMBA ; Benz(a)anthracene, 7,8,12-trimethyl .