BRN 5087867

2-(8-methyl-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid

CAS: 77693-03-9

Molecular Formula	`C18H16O3S`
Molecular Weight	312.4 g/mol
LogP	3.8
Topological Polar Surface Area	79.7 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	4
Rotatable Bonds	2
Exact Mass	312.082
Heavy Atoms	22
Complexity	450.0

Chemical Identifiers

CAS Number	77693-03-9
SMILES	`CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2`
InChIKey	`HPAFMJRQXOLETH-UHFFFAOYSA-N`

📖 Product Overview

BRN 5087867 (CAS: 77693-03-9) is a chemical compound with molecular formula C18H16O3S and molecular weight 312.4 g/mol. Its IUPAC systematic name is 2-(8-methyl-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid. LogP 3.8 Topological Polar Surface Area 79.7 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4 Rotatable Bonds 2 Exact Mass 312.082 Heavy Atoms 22 Complexity 450.0 InChI Key: HPAFMJRQXOLETH-UHFFFAOYSA-N. SMILES: CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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We provide COA (Certificate of Analysis), MSDS (Material Safety Data Sheet), and technical data sheets with each shipment.

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