CAS 21512-16-3 5-Formylthiophene-2-Carbonitrile (HCID 12280004)

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Basic information

CAS: 21512-16-3
Standard SMILES: N#Cc1ccc(C=O)s1
InChIKey: PZIFYWVUYHMYOA-UHFFFAOYSA-N
Molecular formula: C6H3NOS
Average molar mass: 137.16 g/mol
Monoisotopic mass: 136.99353489

Names & identifiers

Preferred name: 5-Formylthiophene-2-Carbonitrile
IUPAC: 5-formylthiophene-2-carbonitrile
English name: 5-Cyano-2-thiophene carbaldehyde
Molecular formula: C6H3NOS
Molecular weight: 137.16

Names & synonyms

5-formylthiophene-2-carbonitrile21512-16-3DTXSID90483944RefChem:102690DTXCID90434754687-506-05-Cyanothiophene-2-carboxaldehyde5-Cyano-2-thiophene carbaldehydeMFCD090378045-Cyano-2-thiophenecarboxaldehyde2-formyl-5-cyanothiophen2-cyano-5-formylthiophene

Show more names

5-Cyanothiophene-2-carbaldehyde5-Formyl-2-thiophenecarbonitrile5-Formyl-thiophene-2-carbonitrile5-aldehyde-2-thiophenecarbonitrile5-Cyanothiophene-2-carboxaldehyde 97%5-Cyano-2-thiophene carbaldehyde, 95+%

2-cyano-5-formyl-thiophene5-Cyanothiophene-2-carboxyaldehyde2-Thiophenecarbonitrile, 5-formyl-5-Formyl-2-thiophenecarbonitrile; 5-Cyano-2-thiophenecarboxaldehydeFT-07194262-formyl-5-cyanothiophene5-cyanothiophene-2-aldehyde5-cyano-thiophen-2-aldehyde

Database identifiers

CAS: 21512-16-3
PubChem CID: 12280004
DTXSID: DTXSID90483944
ChEMBL: CHEMBL2229532
EC Number: 687-506-0
Nikkaji: J1.395.692H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 69.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 90 · 90-95℃
Boiling point: 130 · 130-135 °C(Press: 1.2 Torr)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
color: White
Water Solubility: Slightly soluble in water.
InChI: 1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
InChIKey: PZIFYWVUYHMYOA-UHFFFAOYSA-N
SMILES: O=Cc1ccc(s1)C#N
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.