4-Methyl-1H-indole-2-carboxylic acid

HCID 3926087

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Basic information

CAS: 18474-57-2
Standard SMILES: Cc1cccc2[nH]c(C(=O)O)cc12
InChIKey: QMSCXKCJGFIXDF-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: 4-Methyl-1H-indole-2-carboxylic acid
IUPAC: 4-methyl-1H-indole-2-carboxylic acid
English name: 4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

4-Methyl-1H-indole-2-carboxylic acid18474-57-2DTXSID10397998RefChem:99713DTXCID40348857692-295-34-Methylindole-2-carboxylic acidMFCD026644761H-Indole-2-carboxylic acid, 4-methyl-SCHEMBL3110629SCHEMBL29425071QMSCXKCJGFIXDF-UHFFFAOYSA-N

Show more names

AKOS JY2083583TIMTEC-BB SBB010575

SBB010575STK8932704-Methyl-1H-indole-2-carboxylicacidAKOS000118397AC-9841AS-5465CS-W005497NCGC00337417-01

Database identifiers

CAS: 18474-57-2
PubChem CID: 3926087
DTXSID: DTXSID10397998
EC Number: 692-295-3

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 53.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 217

Physicochemical properties

Boiling point: 419.9 · 419.9±25.0 °C(Predicted)
Density: 1.34 · 1.340±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.53 · 4.53±0.30(Predicted)
Appearance: Light brown to brown Solid
CAS DataBase Reference: 18474 · 18474-57-2(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
HazardClass: 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.