1-Methylindole-2-carboxaldehyde

HCID 267164

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 27421-51-8
Standard SMILES: Cn1c(C=O)cc2ccccc21
InChIKey: IBNGPIOSWCMJGG-UHFFFAOYSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Names & identifiers

Preferred name: 1-Methylindole-2-carboxaldehyde
IUPAC: 1-methylindole-2-carbaldehyde
English name: 1-Methylindole-2-carboxaldehyde 97
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

1-Methylindole-2-carboxaldehydeRefChem:434636627-683-31-Methyl-1H-indole-2-carbaldehyde27421-51-81-methylindole-2-carbaldehyde1-Methyl-2-formylindoleMFCD018636651H-Indole-2-carboxaldehyde, 1-methyl-2-Formyl-1-methylindoleNSC106285SCHEMBL342762

Show more names

NSC 1062852-Formyl-1-methyl-1H-indole1H-Indole-2-carboxaldehyde,1-methy1-Methylindole-2-carboxaldehyde 971-Methylindole-2-carboxaldehyde 97%1H-Indole-2-carboxaldehyde, 1-methyl- (9CI)

NSC-1062851-Methylindole-2-carboxaldehyde, 97%NCGC00342504-01AM860191-methylindole carboxaldehydeN-methyl-indol-2-carbaldehydeSCHEMBL1550919SCHEMBL29894136

Database identifiers

CAS: 27421-51-8
PubChem CID: 267164
DTXSID: DTXSID30295922
EC Number: 627-683-3
Nikkaji: J46.087G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 22 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 81 · 81-85 °C (lit.)
Boiling point: 90 · 90-95 °C(Press: 0.02 Torr)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C10H9NO/c1-11-9(7-12)6-8-4-2-3-5-10(8)11/h2-7H,1H3
InChIKey: IBNGPIOSWCMJGG-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C=C1C=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (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
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant for preparation of:Deazapurine isosteres from acylindoles via pyridine ring annulation2,4-dichlorocinnamohydroxamic acid analogs for enhancing pharmacokinetics of botulinum neurotoxin serotype A protease inhibitorsTetrahydrocarbazoles via organocatalytic cascade Friedel-Crafts alkylation/Michael addition/aromatization reactionAzides, imines and amines via flow processes of amines and trimethylsilyl azide and aza-Wittig reaction3-indolylpyridinedicarbonitriles as anti-inflammatory agentsBis(indolyl)methanes as antimicrobial and antioxidant agents