CAS 52562-50-2 5-Methylindole-3-carboxaldehyde (HCID 259187)

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Basic information

CAS: 52562-50-2
Standard SMILES: Cc1ccc2[nH]cc(C=O)c2c1
InChIKey: ZTNQWTPWKNDRNF-UHFFFAOYSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Names & identifiers

Preferred name: 5-Methylindole-3-carboxaldehyde
IUPAC: 5-methyl-1H-indole-3-carbaldehyde
English name: 5-Methylindole-3-carboxaldehyde
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

5-Methylindole-3-carboxaldehydeRefChem:537286625-879-35-methyl-1H-indole-3-carbaldehyde52562-50-2MFCD000227205-Methylindole-3-carboxyaldehyde5-methylindole-3-carbaldehyde5-METHYLINDOLE-3-ALDEHYDENSC888723-formyl-5-methylindoleSCHEMBL1094048

Show more names

NSC 88872AKOS JY2082657CBI-BB ZERO/0053135-Methyl-1H-indole-3-carboxaldehyde5-Methylindole-3-carboxaldehyde 98%

DTXSID602933503-Carboxaldehyde, 5-methylindole-ALBB-007648NSC-88872SBB013322STK5046831H-Indole-3-carbaldehyde, 5-methyl-AKOS004116765

Database identifiers

CAS: 52562-50-2
PubChem CID: 259187
DTXSID: DTXSID60293350
EC Number: 625-879-3
Nikkaji: J2.469.616B

Properties

Computed structural properties

XLogP: 2
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: 181

Physicochemical properties

Melting point: 148 · 148-151 °C(lit.)
Boiling point: 348.2 · 348.2±22.0 °C(Predicted)
Density: 1.226 · 1.226±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 15.68 · 15.68±0.30(Predicted)
Appearance: Off-white to pink Solid
InChI: 1S/C10H9NO/c1-7-2-3-10-9(4-7)8(6-12)5-11-10/h2-6,11H,1H3
InChIKey: ZTNQWTPWKNDRNF-UHFFFAOYSA-N
SMILES: Cc1ccc2[nH]cc(C=O)c2c1
CAS DataBase Reference: 52562 · 52562-50-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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

Aggregated GHS information provided per 40 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications

Uses5-Methyl-1H-indole-3-carbaldehyde (cas# 52562-50-2) is a useful reagent for regio- and enantioselective preparation of N-alkylated indole- and pyrrole-3-carbaldehydes.

Uses5-Methylindole-3-carboxaldehyde was used in the synthesis of novel flexible tripodal ligand derived from 3-methylindole and its mononuclear Zn(II),Cu(II), Ni(II), Hg(II) and Pd(II) complexes.