CAS 76076-35-2 Quinoline-3-thiol (HCID 21783124)

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Basic information

CAS: 76076-35-2
Standard SMILES: Sc1cnc2ccccc2c1
InChIKey: ZPKXXXUAUKOZJA-UHFFFAOYSA-N
Molecular formula: C9H7NS
Average molar mass: 161.23 g/mol
Monoisotopic mass: 161.02992022

Names & identifiers

Preferred name: Quinoline-3-thiol
IUPAC: quinoline-3-thiol
English name: 3-Quinolinethiol
Molecular formula: C9H7NS
Molecular weight: 161.22

Names & synonyms

Quinoline-3-thiol76076-35-2DTXSID50617985RefChem:378690DTXCID805687393-Quinolinethiol3-MercaptoquinolineMFCD11656392quinoline, 3-mercapto-SCHEMBL272937SCHEMBL272938SCHEMBL7060124

Show more names

SCHEMBL30577023ZPKXXXUAUKOZJA-UHFFFAOYSA-NAKOS023554695SB68136BS-17528SY462909DB-082487CS-0155670

Database identifiers

CAS: 76076-35-2
PubChem CID: 21783124
DTXSID: DTXSID50617985
Nikkaji: J135.666F

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 13.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 303.8 · 303.8±15.0 °C(Predicted)
Density: 1.246 · 1.246±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1 · pK1:2.33(+1);pK2:6.13(0) (20°C)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501