4-bromo-3,5-dimethyl-1H-pyrazole

HCID 76937

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Basic information

CAS: 3398-16-1
Standard SMILES: Cc1n[nH]c(C)c1Br
InChIKey: RISOHYOEPYWKOB-UHFFFAOYSA-N
Molecular formula: C5H7BrN2
Average molar mass: 175.03 g/mol
Monoisotopic mass: 173.97926032

Names & identifiers

Preferred name: 4-bromo-3,5-dimethyl-1H-pyrazole
IUPAC: 4-bromo-3,5-dimethyl-1H-pyrazole
English name: 4-Bromo-3,5-dimethylpyrazole
Molecular formula: C5H7BrN2
Molecular weight: 175.03

Names & synonyms

4-Bromo-3,5-dimethyl-1H-pyrazoleRefChem:519831222-263-24-Bromo-3,5-dimethylpyrazole3398-16-1Pyrazole, 4-bromo-3,5-dimethyl-MFCD000052421H-Pyrazole, 4-bromo-3,5-dimethyl-GF 123,5-Dimethyl-4-bromopyrazoleEINECS 222-263-2NSC 50564

Show more names

AKOS B001459AKOS PAO-1351BUTTPARK 47\04-31VITAS-BB TBB000654IFLAB-BB F0900-0030Bromo-3,5-dimethylpyrazole4-bromo-3,5-dimethyl-pyrazol

3AT7M73HWM4-bromanyl-3,5-dimethyl-1~{H}-pyrazole4-Bromo-3,5-dimethyl-pyrazoleNSC-50564STK2608574-Bromo-3,5-dimethylpyrazole, 99%F0900-0030NCGC00330699-01

Database identifiers

CAS: 3398-16-1
PubChem CID: 76937
DTXSID: DTXSID40187586
UNII: 3AT7M73HWM
EC Number: 222-263-2
Nikkaji: J205.501E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 86.5

Physicochemical properties

Melting point: 123 · 123-125 °C(lit.)
Boiling point: 269.1 · 269.1±35.0 °C(Predicted)
Density: 1.595 · 1.595
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 13.83 · 13.83±0.50(Predicted)
color: White to Light yellow
BRN: 108534 · 108534
InChI: InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey: RISOHYOEPYWKOB-UHFFFAOYSA-N
SMILES: N1C(C)=C(Br)C(C)=N1
CAS DataBase Reference: 3398 · 3398-16-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 3 AT7M73HWM · 3AT7M73HWM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 6210000 · UQ6210000
HazardClass: IRRITANT
HS Code: 29331990 · 29331990
Toxicity: 50 intraperitoneal · LD50 intraperitoneal in mouse: 580mg/kg

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 41 reports by companies from 4 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

wgk: 3
rtecs: UQ6210000
hs_code: 29331990
Toxicity: LD50 intraperitoneal in mouse: 580mg/kg
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses4-Bromo-3,5-dimethylpyrazole is a biochemical reagent that can be used as a biological material or organic compound for life science related research.