CAS 19806-43-0 2-[(2-Nitrophenyl)sulfanyl]benzoic acid (HCID 376978)

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Basic information

CAS: 19806-43-0
Standard SMILES: O=C(O)c1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIKey: SUOKPGGNWNCXQT-UHFFFAOYSA-N
Molecular formula: C13H9NO4S
Average molar mass: 275.28 g/mol
Monoisotopic mass: 275.02522877

Names & identifiers

Preferred name: 2-[(2-Nitrophenyl)sulfanyl]benzoic acid
IUPAC: 2-(2-nitrophenyl)sulfanylbenzoic acid
English name: 2-[(2-nitrophenyl)thio]benzoic acid
Molecular formula: C13H9NO4S
Molecular weight: 275.28

Names & synonyms

2-[(2-nitrophenyl)sulfanyl]benzoic acid2-((2-nitrophenyl)sulfanyl)benzoic acidRefChem:447856893-453-619806-43-02-((2-Nitrophenyl)thio)benzoic acid2-(2-nitrophenyl)sulfanylbenzoic acidBenzoic acid, 2-[(2-nitrophenyl)thio]-NSC6581832-[(2-nitrophenyl)thio]benzoic acid2-((2-Nitrophenyl)thio)benzoicacidMFCD00204526

Show more names

Oprea1_585623SCHEMBL2028311CHEMBL2003980DTXSID00327466SUOKPGGNWNCXQT-UHFFFAOYSA-N2-(2-nitrophenylthio)benzoic acidUAA80643EBC-54057

Database identifiers

CAS: 19806-43-0
PubChem CID: 376978
DTXSID: DTXSID00327466
ChEMBL: CHEMBL2003980
EC Number: 893-453-6

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 108 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 344

Physicochemical properties

Melting point: 165 · 165-166 °C
Boiling point: 424 · 424.0±30.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
pka: 3.32 · 3.32±0.36(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.