CAS 5059-30-3 2-chloro-1H-indole-3-carbaldehyde (HCID 314791)

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Basic information

CAS: 5059-30-3
Standard SMILES: O=Cc1c(Cl)[nH]c2ccccc12
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
Molecular formula: C9H6ClNO
Average molar mass: 179.6 g/mol
Monoisotopic mass: 179.0137915

Names & identifiers

Preferred name: 2-chloro-1H-indole-3-carbaldehyde
IUPAC: 2-chloro-1H-indole-3-carbaldehyde
English name: 2-Chloro-1H-indole-3-carbaldehyde
Molecular formula: C9H6ClNO
Molecular weight: 179.6

Names & synonyms

2-chloro-1H-indole-3-carbaldehydeDTXSID90310948RefChem:468534DTXCID90262074641-165-45059-30-32-Chloro-indole-3-carbaldehyde2-CHLOROINDOLE-3-CARBOXALDEHYDE2-chloroindole-3-carbaldehyde2-chloro-1h-indole-3-carboxaldehydeMFCD001116202-Chloro-3-formyl-1H-indole

Show more names

2-Chloroindole-3-carboxaldehyde,97%2-Chloroindole-3-carboxaldehyde, 97%

1H-INDOLE-3-CARBOXALDEHYDE, 2-CHLORO-NSC2345222-chloro-3-formylindolSCHEMBL1093112RARECHEM AK ML 0105SCHEMBL299537092-chloroindole -3-carboxaldehydeXYSSNBNFOBVMAU-UHFFFAOYSA-N

Database identifiers

CAS: 5059-30-3
PubChem CID: 314791
DTXSID: DTXSID90310948
EC Number: 641-165-4
Nikkaji: J387.072C

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: 212 ℃ · ca 212℃
Boiling point: 364.7 · 364.7±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: 13.9 · 13.90±0.30(Predicted)
form: solid
color: Yellow to brown
Water Solubility: Slightly soluble in water.
Sensitive: Air Sensitive
InChI: InChI=1S/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C=O)=C1Cl
CAS DataBase Reference: 5059 · 5059-30-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 4 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

UsesIt is used as pharmaceutical intermediates. It is used in the synthesis of indole phytoalexin cyclobrassinon. And also in unprecedented chemical structure and biomimetic synthesis of erucalexin, a phytoalexin from the wild crucifer Erucastrum gallicum.