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54889-82-6

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Basic Information
CAS No.: 54889-82-6
Name: 8-Propylbenz[a]anthracene
Molecular Structure:
Molecular Structure of 54889-82-6 (8-Propylbenz[a]anthracene)
Formula: C21H18
Molecular Weight: 270.39
Synonyms: 5-Propyl-1,2-benzanthracen;Benz[a]anthracene, 8-propyl-;8-propyltetraphene;5-n-Propyl-1,2-benzanthracene;
Density: 1.121g/cm3
Boiling Point: 467°Cat760mmHg
Flash Point: 230.5°C
Safety: Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 0.00000
LogP: 6.09870
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Chemistry

IUPAC Name: 8-Propylbenzo[b]phenanthrene 
Following is the structure of 5-n-Propyl-1,2-benzanthracene (CAS NO.54889-82-6):
                        
Empirical Formula: C21H18
Molecular Weight: 270.3676 g/mol
Surface Tension: 48.1 dyne/cm
Density: 1.121 g/cm3
Flash Point: 230.5 °C
Enthalpy of Vaporization: 70.11 kJ/mol
Boiling Point: 467 °C at 760 mmHg
Vapour Pressure: 1.88E-08 mmHg at 25 °C
Index of Refraction of 5-n-Propyl-1,2-benzanthracene (CAS NO.54889-82-6): 1.707
Canonical SMILES: CCCC1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21
InChI: InChI=1S/C21H18/c1-2-6-15-8-5-9-17-14-21-18(13-20(15)17)12-11-16-7-3-4-10-19(16)21/h3-5,7-14H,2,6H2,1H3
InChIKey: MUVMFAXETLUFCG-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-mus TDLo:240 mg/kg/10W-I:ETA

     PRLBA4    Proceedings of the Royal Society of London, Series B, Biological Sciences. 123 (1937),343.

Safety Profile

Questionable carcinogen with experimental tumorigenic data. When heated to decomposition, 5-n-Propyl-1,2-benzanthracene (CAS NO.54889-82-6) emits acrid smoke and irritating fumes.

Specification

 5-n-Propyl-1,2-benzanthracene , its cas register number is 54889-82-6. It also can be called 8-Propylbenz(a)anthracene ; and Benz(a)anthracene, 8-propyl . Its classification code is Tumor data.