2-Methyl-5-nitro-1H-indole

HCID 280313CAS 7570-47-0

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: IDJGRXQMAHESOD-UHFFFAOYSA-N
Molecular formula: C9H8N2O2
Average molar mass: 176.17 g/mol
Monoisotopic mass: 176.0585775

Names & identifiers

Preferred name: 2-Methyl-5-nitro-1H-indole
IUPAC: 2-methyl-5-nitro-1H-indole
English name: 2-Methyl-5-nitroindole
Molecular formula: C9H8N2O2
Molecular weight: 176.17

Names & synonyms

2-Methyl-5-nitro-1H-indoleDTXSID40299658RefChem:475714DTXCID30250793624-684-07570-47-02-Methyl-5-nitroindole5-Nitro-2-methylindoleMFCD00090335Oprea1_525205SCHEMBL3173302-Methyl-5-nitroindole, 97%

Show more names

NSC 131898AKOS BBS-00002627LABOTEST-BB LT004412882-Methyl-5-nitroindole,95%2-Methyl-5-nitroindole 97%1H-Indole, 2-methyl-5-nitro-2-Methyl-5-nitro-1H-indole 95+%

AKOS000271327NSC-131898SY007449CS-0147708D94874SR-01000634487-170T1H-Indole,2-methyl-5-nitro-

Database identifiers

CAS: 7570-47-0
PubChem CID: 280313
DTXSID: DTXSID40299658
EC Number: 624-684-0
Nikkaji: J46.135K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 214

Physicochemical properties

Melting point: 172 · 172-176 °C (lit.)
Boiling point: 307.77 °C · 307.77°C (rough estimate)
Density: 1.2662 · 1.2662 (rough estimate)
refractive index: 1.557 · 1.5570 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 15.82 · 15.82±0.30(Predicted)
form: Crystalline Powder
color: Yellow to orange-brown
InChI: 1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3
InChIKey: IDJGRXQMAHESOD-UHFFFAOYSA-N
SMILES: Cc1cc2cc(ccc2[nH]1)[N+]([O-])=O
CAS DataBase Reference: 7570 · 7570-47-0(CAS DataBase Reference)
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-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
Hazard Note: Irritant
HS Code: 29339900 · 29339900
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: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
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-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant for preparation of:βCyanoindolesMethanoindolesProtein kinase C theta (PKCθ) inhibitorsTubulin polymerization inhibitorsPeptide-mimetic protease-activated receptor-1 (PAR-1) antagonistsCytosolic phospholipase A2αCyclooxygenase (COX) inhibitorsSerotonin 5-HT6 Receptor LigandsHeterocyclic β-substituted alanine derivatives