Thioacetic acid, S-(alpha-nitromethyl-4-benzyloxy-3-methoxybenzyl) ester

S-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-nitroethyl] ethanethioate

CAS: 102585-63-7

Molecular Formula	`C18H19NO5S`
Molecular Weight	361.4 g/mol
LogP	3.2
Topological Polar Surface Area	107.0 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	6
Rotatable Bonds	8
Exact Mass	361.0984
Heavy Atoms	25
Complexity	436.0

Chemical Identifiers

CAS Number	102585-63-7
SMILES	`CC(=O)SC(C[N+](=O)[O-])C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC`
InChIKey	`CHFGMZYYHGFBSB-UHFFFAOYSA-N`

📖 Product Overview

Thioacetic acid, S-(alpha-nitromethyl-4-benzyloxy-3-methoxybenzyl) ester (CAS: 102585-63-7) is a chemical compound with molecular formula C18H19NO5S and molecular weight 361.4 g/mol. Its IUPAC systematic name is S-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-nitroethyl] ethanethioate. LogP 3.2 Topological Polar Surface Area 107.0 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6 Rotatable Bonds 8 Exact Mass 361.0984 Heavy Atoms 25 Complexity 436.0 InChI Key: CHFGMZYYHGFBSB-UHFFFAOYSA-N. SMILES: CC(=O)SC(C[N+](=O)[O-])C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC.

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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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