2-methyl-5-nitro-1H-indole-3-carbaldehyde

HCID 609359

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Substructure search Find similar structures

Basic information

CAS: 3558-17-6
Standard SMILES: Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C=O
InChIKey: IKBFYOQMSYXGBI-UHFFFAOYSA-N
Molecular formula: C10H8N2O3
Average molar mass: 204.18 g/mol
Monoisotopic mass: 204.05349212

Names & identifiers

Preferred name: 2-methyl-5-nitro-1H-indole-3-carbaldehyde
IUPAC: 2-methyl-5-nitro-1H-indole-3-carbaldehyde
English name: 2-Methyl-5-nitro-1H-indole-3-carbaldehyde
Molecular formula: C10H8N2O3
Molecular weight: 204.18

Names & synonyms

2-Methyl-5-nitro-1H-indole-3-carbaldehyde3558-17-6DTXSID70346068RefChem:263536DTXCID10297141813-332-33-formyl-2-methyl-5-nitroindole2-methyl-5-nitro-1H-indole-3-carboxaldehydeMFCD002164812-Methyl-5-nitroindole-3-carboxaldehyde5-nitro-2-methyl-1H-indole-3-carbaldehyde2-methyl-5-nitroindole-3-carbaldehyde

Show more names

3-Formyl-2-methyl-5-nitro-1H-indole3-Formyl-2-methyl-5-nitroindole,95%3-FORMYL-2-METHYL-5-NITROINDOLE 95%2-Methyl-5-nitro indole-3-carbaldehyde2-Methyl-5-nitro-1H-indoleI-3-carbaldehyde

TIMTEC-BB SBB003510Oprea1_737606SCHEMBL1121664SCHEMBL14252828SCHEMBL299581602-methyl-5-nitro-3-formylindol2-methyl-3-formyl-5-nitroindole2-methyl-5-nitro-3-formyl-indole

Database identifiers

CAS: 3558-17-6
PubChem CID: 609359
DTXSID: DTXSID70346068
EC Number: 813-332-3
Nikkaji: J1.397.567A

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 78.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 276

Physicochemical properties

Melting point: 305 · 305-307(dec.)
Boiling point: 342.67 °C · 342.67°C (rough estimate)
Density: 1.3244 · 1.3244 (rough estimate)
refractive index: 1.591 · 1.5910 (estimate)
storage temp.: 2 · 2-8°C
pka: 14.32 · 14.32±0.30(Predicted)
form: solid
color: Yellow
CAS DataBase Reference: 3558 · 3558-17-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H227
Precautionary statements: 501 · P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
Hazard Note: Irritant
HS Code: 29339980 · 29339980

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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29339980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Hazard statements: H302+H312+H332-H315-H319-H227
Precautionary statements: P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235