CAS 38642-74-9 Phenothiazine-2-carbonitrile (HCID 98841)

Substructure search Find similar structures

Basic information

CAS: 38642-74-9
Standard SMILES: N#Cc1ccc2c(c1)Nc1ccccc1S2
InChIKey: XZSIGWOVDPSPMG-UHFFFAOYSA-N
Molecular formula: C13H8N2S
Average molar mass: 224.28 g/mol
Monoisotopic mass: 224.04081944

Names & identifiers

Preferred name: Phenothiazine-2-carbonitrile
IUPAC: 10H-phenothiazine-2-carbonitrile
English name: 2-Cyano-phenothiazine
Molecular formula: C13H8N2S
Molecular weight: 224.28

Names & synonyms

Phenothiazine-2-carbonitrileNSC 170554EINECS 254-057-3DTXSID50191957RefChem:861493DTXCID90114448254-057-338642-74-910h-phenothiazine-2-carbonitrile2-Cyano-phenothiazine2-CyanophenothiazineMFCD00129784

Show more names

2-CyanophenothazineCyamemazine Impurity 62-CYANO PHENOTHIAZINE,98.5+%

Cyamemazine Cyano Impurity9GL34YY2GV2-CYANO-10H-PHENOTHIAZINE2-Cyano PhenothiazineNSC-1705542-phenothiazinecarbonitrileNSC170554Periciazine M (ring)

Database identifiers

CAS: 38642-74-9
PubChem CID: 98841
DTXSID: DTXSID50191957
ChEMBL: CHEMBL4795388
UNII: 9GL34YY2GV
EC Number: 254-057-3
Nikkaji: J86.550H

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 308

Physicochemical properties

Melting point: 191 · 191-193°C
Boiling point: 427.6 · 427.6±34.0 °C(Predicted)
Density: 1.38 · 1.38±0.1 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: Chloroform
form: Solid
pka: -3.04 · -3.04±0.20(Predicted)
color: Yellow
InChI: InChI=1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H
InChIKey: XZSIGWOVDPSPMG-UHFFFAOYSA-N
SMILES: C1=C2C(SC3=C(N2)C=CC=C3)=CC=C1C#N
CAS DataBase Reference: 38642 · 38642-74-9(CAS DataBase Reference)
FDA UNII: 9 GL34YY2GV · 9GL34YY2GV
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (93.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.