Phthalyl-4-isothiocyanate

HCID 191815

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 66753-48-8
Standard SMILES: O=C(O)c1ccc(N=C=S)cc1C(=O)O
InChIKey: YPSMNKGZXOVHGT-UHFFFAOYSA-N
Molecular formula: C9H5NO4S
Average molar mass: 223.21 g/mol
Monoisotopic mass: 222.99392864

Names & identifiers

Preferred name: Phthalyl-4-isothiocyanate
IUPAC: 4-isothiocyanatophthalic acid

Names & synonyms

Phthalyl-4-isothiocyanate1,2-Benzenedicarboxylic acid, 4-isothiocyanato-66753-48-8DTXSID80216889RefChem:173998DTXCID601393804-isothiocyanatophthalic acid4-isothiocyanatobenzene-1,2-dicarboxylic acidSCHEMBL9064961YPSMNKGZXOVHGT-UHFFFAOYSA-N

Database identifiers

CAS: 66753-48-8
PubChem CID: 191815
DTXSID: DTXSID80216889

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 324

Related reactions

2 records

New reaction record

HRID 136214As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1720188As reactantuspto-grants-1996_04

Compound notes

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