1-(Phenylsulfonyl)-3-indolecarboxaldehyde

HCID 363334

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Basic information

CAS: 80360-20-9
Standard SMILES: O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ZLARITBCJILRBL-UHFFFAOYSA-N
Molecular formula: C15H11NO3S
Average molar mass: 285.3 g/mol
Monoisotopic mass: 285.04596439

Names & identifiers

Preferred name: 1-(Phenylsulfonyl)-3-indolecarboxaldehyde
IUPAC: 1-(benzenesulfonyl)indole-3-carbaldehyde
English name: 1-(PHENYLSULFONYL)-1H-INDOLE-3-CARBALDEHYDE
Molecular formula: C15H11NO3S
Molecular weight: 285.32

Names & synonyms

80360-20-91-(Phenylsulfonyl)-3-indolecarboxaldehydeRefChem:428285623-179-21-(phenylsulfonyl)-1h-indole-3-carbaldehyde1-(benzenesulfonyl)indole-3-carbaldehydeMFCD02681985C15H11NO3S1-Benzenesulfonyl-1H-indole-3-carbaldehydeNSC6281911H-Indole-3-carboxaldehyde, 1-(phenylsulfonyl)-1-(benzenesulfonyl)-1H-indole-3-carbaldehyde

Show more names

NSC 628191BUTTPARK 98 4-06BUTTPARK 98\04-061-(Phenylsulfonyl)-3-formylindole3-Formyl-1-(phenylsulphonyl)-1H-indole1-(Phenylsulfonyl)indole-3-carbaldehyde1-PHENYLSULPHONYLINDOLE-3-CARBOXALDEHYDE1-(PHENYLSULFONYL)-3-INDOLECARBOXALDEHY&1-(Benzenesulfonyl)indole-3-carboxaldehyde

SCHEMBL7233391-(PHENYLSULFONYL)-1H-INDOLE-3-CARBOXALDEHYDEorb3144005CHEMBL1985336SCHEMBL29576861ZLARITBCJILRBL-UHFFFAOYSA-NNSC830794TYD-03344

Database identifiers

CAS: 80360-20-9
PubChem CID: 363334
ChEMBL: CHEMBL1985336
EC Number: 623-179-2
Nikkaji: J566.248F

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 64.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 450

Physicochemical properties

Melting point: 157 · 157-161 °C(lit.)
Boiling point: 513.6 · 513.6±42.0 °C(Predicted)
Density: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Appearance: Light yellow to brown Solid
CAS DataBase Reference: 80360 · 80360-20-9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 36 · 36
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.