1,2-Dimethylindole-3-carboxylic acid

HCID 2761032CAS 20357-15-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1c(C(=O)O)c2ccccc2n1C
InChIKey: XYRXQPDMBJNYIU-UHFFFAOYSA-N
Molecular formula: C11H11NO2
Average molar mass: 189.21 g/mol
Monoisotopic mass: 189.07897859

Names & identifiers

Preferred name: 1,2-Dimethylindole-3-carboxylic acid
IUPAC: 1,2-dimethylindole-3-carboxylic acid
English name: 1,2-Dimethylindole-3-carboxylic acid
Molecular formula: C11H11NO2
Molecular weight: 189.21

Names & synonyms

1,2-dimethylindole-3-carboxylic acid20357-15-71,2-Dimethyl-1H-indole-3-carboxylic acidDTXSID90375491RefChem:411788DTXCID40326519674-349-81H-Indole-3-carboxylic acid, 1,2-dimethyl-MFCD007568961,2-DIMETHYLINDOLE-3-CARBOXYLICACID1H-Indole-3-carboxylicacid, 1,2-dimethyl-SCHEMBL984736

Show more names

BUTTPARK 153\33-42TIMTEC-BB SBB010180RARECHEM AL BO 1939ASINEX-REAG BAS 129684541,2-dimethyl-3-indolecarboxylate3-Carboxy-1,2-dimethyl-1H-indole

SCHEMBL30443220XYRXQPDMBJNYIU-UHFFFAOYSA-NHMS1698L071,2-dimethyl-3-indolcarboxylic acidSBB010180STK524036AKOS000113537FD149422

Database identifiers

CAS: 20357-15-7
PubChem CID: 2761032
DTXSID: DTXSID90375491
EC Number: 674-349-8
Nikkaji: J2.730.679I

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 42.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 200 · 200-202
Boiling point: 393.1 · 393.1±22.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
pka: 4.03 · 4.03±0.10(Predicted)
CAS DataBase Reference: 20357 · 20357-15-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): 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)

Aggregated GHS information provided per 5 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 CategoriesAcute Tox. 4 (20%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313