6-Bromo-1H-indazole

HCID 17842471CAS 79762-54-2

Substructure search Find similar structures

Basic information

Standard SMILES: Brc1ccc2cn[nH]c2c1
InChIKey: WMKDUJVLNZANRN-UHFFFAOYSA-N
Molecular formula: C7H5BrN2
Average molar mass: 197.03 g/mol
Monoisotopic mass: 195.96361026

Names & identifiers

Preferred name: 6-Bromo-1H-indazole
IUPAC: 6-bromo-1H-indazole
English name: 6-Bromoindazole
Molecular formula: C7H5BrN2
Molecular weight: 197.03

Names & synonyms

6-bromo-1H-indazole79762-54-2DTXSID80591229RefChem:104273DTXCID50541993626-742-06-Bromoindazole6-Bromo-2H-indazole1H-Indazole, 6-bromo-1788080-23-8MFCD03265457CHEMBL247365

Show more names

6-bromocarbazole6-Bromoindazole >IFLAB-BB F2108-01266-Bromo-1H-indazole 95%9-(trifluromethyl)acetanilide

1H-INDAZOLE,6-BROMO-6-bromo-1-H-indazoleSCHEMBL5902SCHEMBL208155SCHEMBL2095136-Bromo-1H-indazole, 95%orb2940185SCHEMBL25207842

Database identifiers

CAS: 79762-54-2
PubChem CID: 17842471
DTXSID: DTXSID80591229
ChEMBL: CHEMBL247365
EC Number: 626-742-0
Nikkaji: J2.390.683J

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 180 · 180-182
Boiling point: 333.8 · 333.8±15.0 °C(Predicted)
Density: 1.77 · 1.770±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 12.78 · 12.78±0.40(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
InChIKey: WMKDUJVLNZANRN-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(Br)=C2)C=N1
CAS DataBase Reference: 79762 · 79762-54-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H302-H318-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P405-P501a-P280-P305+P351+P338-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-36/37-39
WGK Germany: 3 · 3
HazardClass: IRRITANT
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 · 4 items

Danger

H302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37-39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H302-H318-H335
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P261-P280a-P304+P340-P405-P501a-P280-P305+P351+P338-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313