1H-Indazole

HCID 9221CAS 271-44-3
Substructure searchFind similar structures

Basic information

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 properties

XLogP
1.8
Topological polar surface area
28.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
9

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 · 6 items

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
storage temp.
Inert atmosphere,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

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

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

Downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: 1H-indazole is an indazole. It is a tautomer of a 2H-indazole.

Related reactions

301 records
New reaction record

Linked notes

Loading…