1H-Indazole
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Basic information
- CAS
271-44-3- Standard SMILES
c1ccc2[nH]ncc2c1- InChIKey
BAXOFTOLAUCFNW-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.05309819
Overview
1H-indazole is an indazole. It is a tautomer of a 2H-indazole.
Names & identifiers
- Preferred name
- 1H-Indazole
- IUPAC
- 1H-indazole
- English name
- Indazole
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
1H-IndazoleINDAZOLE271-44-3Isoindazole2-Azaindole1H-Benzopyrazole1,2-DiazaindeneBenzopyrazole1,2-Diazaindene (VAN)EINECS 205-978-4NSC 263367C4VQE5C03
Show more names
IndazolIndazole(6CI)1h-indazolIndazole>Indazole,99%
CHEBI:36669NSC-263361H-INDAZOLE [MI]DTXSID40753741HBenzopyrazole2Azaindole1,2DiazaindeneRefChem:438532
Database identifiers
- CAS
271-44-3- PubChem CID
- 9221
- DTXSID
DTXSID4075374- ChEMBL
CHEMBL86795- ChEBI
CHEBI:36669- UNII
- 7C4VQE5C03
- EC Number
- 205-978-4
- Nikkaji
- J53.721G、J707.642H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Vapor Pressure0.00148 [mmHg]
Physical DescriptionSolid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
3.04
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physicochemical properties
- Melting point
- 145 · 145-148 °C (lit.)
- Boiling point
- 270 °C/743 · 270 °C/743 mmHg (lit.)
- Density
- 1.422 · 1.4220 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 270 °C · 270°C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H315 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Benzydamine hydrochloride.
Hazard Classes and CategoriesSkin Irrit. 2 (75%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- NK7745000
- hs_code
- 29339990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses1H-Indazole is used in organic synthesis, it can react with butyryl chloride and 1-butyryl-1H-indazole. It is also used in synthesis of several small molecule inhibitors as potential cancer therapeutics.
Upstream & downstream products
Upstream raw materials
Related reactions
301 records
Compound notes
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