5-Chloro-1H-indole-2-carbaldehyde

HCID 12203318CAS 53590-49-1

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Basic information

Standard SMILES: O=Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: ZFWBIHAXMSSQOO-UHFFFAOYSA-N
Molecular formula: C9H6ClNO
Average molar mass: 179.6 g/mol
Monoisotopic mass: 179.01379149

Names & identifiers

Preferred name: 5-Chloro-1H-indole-2-carbaldehyde
IUPAC: 5-chloro-1H-indole-2-carbaldehyde
English name: 5-Chloro-1H-indole-2-carbaldehyde
Molecular formula: C9H6ClNO
Molecular weight: 179.6

Names & synonyms

5-Chloro-1H-indole-2-carbaldehyde53590-49-1DTXSID80480301RefChem:534323DTXCID80431111890-866-31H-Indole-2-carboxaldehyde, 5-chloro-MFCD068004285-Chloroindole-2-carboxaldehyde5-CHLORO-INDOLE-2-CARBALDEHYDESCHEMBL286735SCHEMBL2844921

Show more names

SCHEMBL29952897ZFWBIHAXMSSQOO-UHFFFAOYSA-NAKOS003658198CS-W006795MB04243AS-39514SY0629605-Chloro-1H-indole-2-carbaldehyde ,97%

Database identifiers

CAS: 53590-49-1
PubChem CID: 12203318
DTXSID: DTXSID80480301
EC Number: 890-866-3
Nikkaji: J2.798.241G

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 204 · 204-206 °C
Boiling point: 373.4 · 373.4±22.0 °C(Predicted)
Density: 1.431 · 1.431±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 14.14 · 14.14±0.30(Predicted)
Appearance: Off-white to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36-20/21/22
Safety Statements: 26 · 26-36/37
HazardClass: IRRITANT
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.