3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-

HCID 757779CAS 112811-90-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cccnc1SCc1ccccc1
InChIKey: OJNZDGDYAXCHPB-UHFFFAOYSA-N
Molecular formula: C13H11NO2S
Average molar mass: 245.3 g/mol
Monoisotopic mass: 245.05104959

Names & identifiers

Preferred name: 3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
IUPAC: 2-benzylsulfanylpyridine-3-carboxylic acid
English name: 2-Thiobenzyl nicotinic acid
Molecular formula: C13H11NO2S
Molecular weight: 245.3

Names & synonyms

2-(benzylthio)nicotinic acidDTXSID308888583-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-3-Pyridinecarboxylic acid, 2-((phenylmethyl)thio)-2-[benzylthio]nicotinic acidRefChem:505189DTXCID901028129601-206-9112811-90-22-Thiobenzyl nicotinic acid2-Thiobenzylnicotinic Acid2-benzylsulfanylpyridine-3-carboxylic acid

Show more names

2-Thiobenzyl2-benzyl thio acid2-Thiobenzyl nicotin2-thiobenzynicotinic acid2-BENZYLTHIONICOTINIC ACID2-Benzylsulfanyl-nicotinic acid2-(Benzylthio)nicotinic Acid >2-[(Phenylmethyl)thio]-nicotinic acid2-THIOBENZYPYRIDINE-3-CARBOXYLIC ACID

2-(benzylsulfanyl)pyridine-3-carboxylic acidMFCD00661380ChemDiv3_013058MLS000046237SCHEMBL3594763HMS2446N24AKOS000141734W17356

Database identifiers

CAS: 112811-90-2
PubChem CID: 757779
DTXSID: DTXSID30888858
ChEMBL: CHEMBL1486593
EC Number: 601-206-9
Nikkaji: J2.713.903E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 75.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 254

Physicochemical properties

Melting point: 188 · 188-190°C
Boiling point: 431.1 · 431.1±40.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder to crystal
pka: 1.56 · 1.56±0.36(Predicted)
color: White to Almost white
CAS DataBase Reference: 112811 · 112811-90-2(CAS DataBase Reference)
EPA Substance Registry System: 3 · 3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]- (112811-90-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
TSCA: TSCA listed
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 14 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

tsca: TSCA listed
hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313