6-Methylindole-3-carboxaldehyde

HCID 4777902CAS 4771-49-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc2c(C=O)c[nH]c2c1
InChIKey: LZERQSJGPXFAKB-UHFFFAOYSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Names & identifiers

Preferred name: 6-Methylindole-3-carboxaldehyde
IUPAC: 6-methyl-1H-indole-3-carbaldehyde
English name: 6-METHYLINDOLE-3-CARBOXALDEHYDE
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

4771-49-76-Methylindole-3-carboxaldehydeDTXSID60406468RefChem:309092DTXCID603573206-Methylindole-3-carboxyaldehyde6-methyl-1H-indole-3-carbaldehyde6-methylindole-3-carbaldehyde1H-Indole-3-carboxaldehyde, 6-methyl-MFCD00049347SCHEMBL1049957AKOS004119710

Show more names

AKOS JY20835886-Methylindole-3-caboxaldehyde6-Methyl-1H-indol-3-carbaldehyde6-Methylindole-3-carboxaldehyde,98%

NCGC00325999-016-Methylindole-3-aldehyde6-Methylin6-methyl-1H-indole-3-carboxaldehyde3-Formyl-6-methylindoleA827311SCHEMBL13453375SCHEMBL29935657

Database identifiers

CAS: 4771-49-7
PubChem CID: 4777902
DTXSID: DTXSID60406468
EC Number: 676-494-2
Nikkaji: J3.657.032F

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: 185 · 185-189°C
Boiling point: 339.3 · 339.3±22.0 °C(Predicted)
Density: 1.226 · 1.226±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 15.86 · 15.86±0.30(Predicted)
Appearance: Light yellow to yellow Solid
Sensitive: Air Sensitive
BRN: 386914 · 386914
CAS DataBase Reference: 4771 · 4771-49-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-36-22
Safety Statements: 26 · 26-36
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

hs_code: 2933998090
risk_code: 36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses6-Methylindole-3-carboxaldehyde is an indole compound that can be prepared by the C3-formylation of indole with formaldehyde and ammonia catalysed by iron in air. The substance can also be used to prepare other nitrogen-containing heterocyclic compounds, which are widely used in chemical manufacturing, medicine, dyes and luminescent materials.