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53555-67-2

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Basic Information
CAS No.: 53555-67-2
Name: benzo[pqr]tetraphen-6-yl acetate
Article Data: 11
Molecular Structure:
Molecular Structure of 53555-67-2 (benzo[pqr]tetraphen-6-yl acetate)
Formula: C22H14O2
Molecular Weight: 310.3454
Density: 1.327g/cm3
Boiling Point: 528.9°C at 760 mmHg
Flash Point: 159.7°C
Safety: Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
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Chemistry

IUPAC Name: benzo[a]pyren-6-yl acetate 
Empirical Formula: C22H14O2
Molecular Weight: 310.3454g/mol
Structure of 6-Acetoxy-benzo(a)pyrene (CAS NO.53555-67-2):

Index of Refraction: 1.819
Molar Refractivity: 101.64 cm3
Molar Volume: 233.7 cm3
Polarizability: 40.29×10-24cm3
Surface Tension: 61.6 dyne/cm
Density: 1.327 g/cm3
Flash Point: 159.7 °C
Enthalpy of Vaporization: 80.38 kJ/mol
Boiling Point: 528.9 °C at 760 mmHg
Vapour Pressure: 2.85E-11 mmHg at 25°C 
Classification Code: Mutation data 
Canonical SMILES: CC(=O)OC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51
InChI: InChI=1S/C22H14O2/c1-13(23)24-22-18-8-3-2-7-16(18)17-11-9-14-5-4-6-15-10-12-19(22)21(17)20(14)15/h2-12H,1H3
InChIKey: PSUANBYSDSSXCT-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

otr-ham:emb 2500 µg/L

     CBINA8    Chemico-Biological Interactions. 13 (1976),105.
2.    

dnd-ham:emb 1250 µg/L/18H

     CBINA8    Chemico-Biological Interactions. 13 (1976),105.
3.    

dns-ham:emb 10 µg/L/18H

     CBINA8    Chemico-Biological Interactions. 13 (1976),105.

Safety Profile

Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

  6-Acetoxy-benzo(a)pyrene , its cas register number is 53555-67-2. It also can be called 3-06-00-03810 (Beilstein Handbook Reference) ; BRN 2058877 ; Benzo(a)pyrene-6-yl acetate ; CCRIS 731 ; NSC 31001 .When heated to decomposition it emits acrid smoke and irritating fumes.