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3-Hydroxybenzo[a]Pyrene
[CAS# 13345-21-6]

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Identification
Name 3-Hydroxybenzo[a]Pyrene
Synonyms 3-Benzo[H]Pyrenol; Benzo(A)Pyrene, 3-Hydroxy-; Ccris 1071
Molecular Structure CAS#: 13345-21-6, 3-Hydroxybenzo[a]Pyrene
Molecular Formula C20H12O
Molecular Weight 268.31
CAS Registry Number 13345-21-6
SMILES C1=C5C3=C(C2=C1C=CC=C2)C=CC4=C3C(=C(O)C=C4)C=C5
InChI 1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
InChIKey SPUUWWRWIAEPDB-UHFFFAOYSA-N
Properties
Density 1.379g/cm3 (Cal.)
Boiling point 527.227°C at 760 mmHg (Cal.)
Flash point 252.929°C (Cal.)
References
(1) Damien Barbeau, Anne Maître and Marie Marques. Highly sensitive routine method for urinary 3-hydroxybenzo[a]pyrene quantitation using liquid chromatography-fluorescence detection and automated off-line solid phase extraction, Analyst, 2011, 136, 1183.
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