Basic information
- CAS
6146-52-7- Standard SMILES
O=[N+]([O-])c1ccc2[nH]ccc2c1- InChIKey
OZFPSOBLQZPIAV-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292743
Names & identifiers
- Preferred name
- 5-Nitroindole
- IUPAC
- 5-nitro-1H-indole
- English name
- 5-Nitroindole
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
5-Nitroindole6146-52-75-Nitro-1H-indole1H-Indole, 5-nitro-INDOLE, 5-NITRO-O2BHX6EDBNNSC-520594DTXSID80210403RefChem:103268DTXCID40132894228-153-0MFCD00005673
Show more names
Nitroindole5-nitro-indol5-INTRO INDOLE5-Nitroindole>5-Nitroindole,99%5-Nitroindole,98+%
CCRIS 32555-nitro indoleOprea1_492280MLS003373832SCHEMBL17347355CS-D1052NSC 520594AC-7395
Database identifiers
- CAS
6146-52-7- PubChem CID
- 22523
- DTXSID
DTXSID80210403- ChEMBL
CHEMBL164651- UNII
- O2BHX6EDBN
- EC Number
- 228-153-0
- Nikkaji
- J2.242J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Indoles
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP2.53
Vapor Pressure0.0000899 [mmHg]
Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 140 · 140-142 °C (lit.)
- Boiling point
- 288.82 °C · 288.82°C (rough estimate)
- Density
- 1.3264 · 1.3264 (rough estimate)
- refractive index
- 1.577 · 1.5770 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Dichloromethane, Ethyl Acetate, Methanol
- form
- Crystalline Powder or Needles
- pka
- 15.25 · 15.25±0.30(Predicted)
- color
- Yellow
- BRN
- 383777 · 383777
- InChI
- InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
- InChIKey
- OZFPSOBLQZPIAV-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C([N+]([O-])=O)C=C2)C=C1
- CAS DataBase Reference
- 6146 · 6146-52-7(CAS DataBase Reference)
- FDA UNII
- 2 BHX6EDBN · O2BHX6EDBN
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 280 · P280-P301+P312+P330-P305+P351+P338+P310
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-41
- Safety Statements
- 26 · 26-39-45-36/37
- WGK Germany
- 3 · 3
- RTECS
- 1168200 · NM1168200
- F
- 8 · 8
- Hazard Note
- Irritant
- HazardClass
- IRRITANT, IRRITANT-HARMFUL
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryA mild skin irritant; May cause skin sensitization; Suspected mutagen; [Alfa Aesar MSDS] Search for (6146-52-7[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results; [PubMed] See Indole.
Hazard Classes and CategoriesAcute Tox. 4 (87.2%)
Safety data
- F
- 8
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- NM1168200
- hs_code
- 29339900
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-39-45-36/37
- hazard_class
- IRRITANT, IRRITANT-HARMFUL
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Applications
Uses5-Nitroindole (cas# 6146-52-7) is a reagent involved in the synthesis of a variety of biochemical compounds, including: 2-oxo-1-pyrrolidine analogs, mGlu4 allosteric modulators, protein kinase inhibitors, antiproliferative agents, anti-HIV 1 agents, antifungal agents, anti-leukemic agents, antivascular agents, anticancer agents, and cannabinoid receptor type 1 (CB1) antagonists.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
223 records
Compound notes
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