methyl 4-methyl-1H-indole-2-carboxylate

HCID 4714967

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Basic information

CAS: 136831-13-5
Standard SMILES: COC(=O)c1cc2c(C)cccc2[nH]1
InChIKey: JQTOCKRAYJKZOI-UHFFFAOYSA-N
Molecular formula: C11H11NO2
Average molar mass: 189.21 g/mol
Monoisotopic mass: 189.07897859

Names & identifiers

Preferred name: methyl 4-methyl-1H-indole-2-carboxylate
IUPAC: methyl 4-methyl-1H-indole-2-carboxylate
English name: 1H-Indole-2-carboxylic acid, 4-Methyl-, Methyl ester
Molecular formula: C11H11NO2
Molecular weight: 189.21

Names & synonyms

136831-13-5methyl 4-methyl-1H-indole-2-carboxylateDTXSID40405797RefChem:355778DTXCID90356649820-372-54-Methyl-1H-indole-2-carboxylic acid methyl estermethyl 4-methylindole-2-carboxylate1H-Indole-2-carboxylic acid, 4-methyl-, methyl esterMFCD04966966Methyl4-Methylindole-2-carboxylateSCHEMBL2134591

Show more names

JQTOCKRAYJKZOI-UHFFFAOYSA-NLFA83113SBB090953STK893271AKOS000123960AS-5464DA-45594SY034645

Database identifiers

CAS: 136831-13-5
PubChem CID: 4714967
DTXSID: DTXSID40405797
EC Number: 820-372-5
Nikkaji: J2.031.812K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Boiling point: 344.1 · 344.1±22.0 °C(Predicted)
Density: 1.212 · 1.212±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 15.33 · 15.33±0.30(Predicted)
form: solid
color: Beige
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H302+H312+H332-H315
Precautionary statements: 280 · P280-P301+P312-P304+P340
HS Code: 2933998090 · 2933998090

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.