Tolcapone

About This Item

Molecular Formula	C₁₄H₁₁NO₅
CAS Number	134308-13-7

FC-0435804

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Properties

Chemical Identifiers

IUPAC Name	(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
SMILES	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI Key	MIQPIUSUKVNLNT-UHFFFAOYSA-N
InChI	InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

Physical Properties

Boiling Point	485.6±45.0 °C at 760 mmHg
Melting Point	126-128ºC
Flash Point	205.7±17.2 °C
Density	1.4±0.1 g/cm3

Safety Information

Hazard Class

Warning

Flash Point

205.7±17.2 °C

Please refer to the Safety Data Sheet (SDS) for complete handling, storage, and disposal instructions. Follow all applicable regulations when working with this chemical reagent.