4-Bromopyrazole (HCID 16375)

Overview

structure

Names & identifiers

Preferred name: 4-Bromopyrazole
IUPAC: 4-bromo-1H-pyrazole
English name: 4-Bromopyrazole
Molecular formula: C3H3BrN2
Molecular weight: 146.97

Names & synonyms

4-Bromo-1H-pyrazole4-Bromopyrazole2075-45-81H-Pyrazole, 4-bromo-PYRAZOLE, 4-BROMO-DTXSID50174826JCB5VB9RTANSC-522023RefChem:98222DTXCID1097317629-057-54-Brompyrazole

Show more names

Crizotinib Impurity 134-Bromo-1H-pyrazole 99%DK66093℃-96℃NSC 522023AKOS B001462WLN: T5MNJ DE

4-bromo-pyrazoleMFCD000756024-Bromopyrazole, 99%CHEMBL44401115-23-04-00172 (Beilstein Handbook Reference)AKOS000304500AB02892AC-2709

Database identifiers

CAS: 2075-45-8
PubChem CID: 16375
DTXSID: DTXSID50174826
ChEMBL: CHEMBL4440111
UNII: JCB5VB9RTA
EC Number: 629-057-5
Nikkaji: J51.208G

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 48.1

Physicochemical properties

Melting point: 93 · 93-96 °C (lit.)
Boiling point: 250 · 250-260 °C (lit.)
Density: 1.5979 · 1.5979 (rough estimate)
refractive index: 1.526 · 1.5260 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform, DMSO, Methanol
pka: 12.71 · 12.71±0.50(Predicted)
form: Crystalline Powder
color: White to cream
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey: FHZALEJIENDROK-UHFFFAOYSA-N
SMILES: N1C=C(Br)C=N1
CAS DataBase Reference: 2075 · 2075-45-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 5 VB9RTA · JCB5VB9RTA
NIST Chemistry Reference: 1 H-pyrazole, · 1H-pyrazole, 4-bromo-(2075-45-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 6200000 · UQ6200000
HazardClass: IRRITANT
HS Code: 29331990 · 29331990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: UQ6200000
hs_code: 29331990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses4-Bromopyrazole can be used as starting material employed in a synthesis of 1,4′-bipyrazoles and in suzuki reaction.

UsesAs a mono substituted pyrozole, 4-Bromopyrazole can be used as Inhibitor of human liver alcohol dehydrogenase and used in mutagenicity study with the L-arabinose resistance test of Salmonella typhimurium.

General Description4-Bromopyrazole is a pyrazole derivative. It is reported to react with titanium tetrachloride to afford binary adducts. Mutagenicity of 4-bromopyrazole has been tested using the L-arabinose forward mutation assay of Salmonella typhimurium. It is reported to inhibit the oxidative phosphorylation, the ATP-32P exchange reaction, and energy dependent and independent calcium uptake.