5-Methoxy-1H-indazole

HCID 13346860CAS 94444-96-9

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2[nH]ncc2c1
InChIKey: GZWWDKIVVTXLFL-UHFFFAOYSA-N
Molecular formula: C8H8N2O
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.06366288

Names & identifiers

Preferred name: 5-Methoxy-1H-indazole
IUPAC: 5-methoxy-1H-indazole
English name: 5-Methoxy-1H-indazole
Molecular formula: C8H8N2O
Molecular weight: 148.16

Names & synonyms

5-Methoxy-1H-indazole94444-96-9DTXSID20537722RefChem:303682DTXCID80488509806-832-85-Methoxyindazole1H-Indazole, 5-methoxy-MFCD077816575-methoxy-indazole5-methoxy-1~{H}-indazoleCHEMBL15739

Show more names

5-Methoxy-1H-indazole?New5-Methoxy-1H-indazole ,97%2,4-Imidazolidinedione,5-(3-bromophenyl)-7-methyl-

SCHEMBL18003378CS-D0861BDBM50099402AKOS005146475SS-6019AC-29479SY020404BCP27396

Database identifiers

CAS: 94444-96-9
PubChem CID: 13346860
DTXSID: DTXSID20537722
ChEMBL: CHEMBL15739
EC Number: 806-832-8
Nikkaji: J1.536.250B

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 167 °C · 167 °C(Solv: benzene (71-43-2))
Boiling point: 312.5 · 312.5±15.0 °C(Predicted)
Density: 1.244 · 1.244±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 13.61 · 13.61±0.40(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C8H8N2O/c1-11-7-2-3-8-6(4-7)5-9-10-8/h2-5H,1H3,(H,9,10)
InChIKey: GZWWDKIVVTXLFL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.