4-bromo-3-methyl-1H-pyrazole
Basic information
- CAS
13808-64-5- Standard SMILES
Cc1[nH]ncc1Br- InChIKey
IXQPRETWBGVNPJ-UHFFFAOYSA-N- Molecular formula
- C4H5BrN2
- Average molar mass
- 161 g/mol
- Monoisotopic mass
- 159.96361
Names & identifiers
- Preferred name
- 4-bromo-3-methyl-1H-pyrazole
- IUPAC
- 4-bromo-5-methyl-1H-pyrazole
- English name
- 4-Bromo-3-methylpyrazole
- Molecular formula
- C4H5BrN2
- Molecular weight
- 161
Names & synonyms
13808-64-54-Bromo-3-methyl-1H-pyrazole2TM9BD74QFEINECS 237-456-7NSC 50563NSC-50563DTXSID30160464RefChem:519991DTXCID4082955237-456-7InChI=1/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,74-Bromo-3-methylpyrazole
Show more names
TIMTEC-BB SBB0039573-Methyl-4-bromo-1H-4-BROMO-3-METHYLPYRAZOLE 97%4-Bromo-3-methylpyrazole,97%3-Methyl-4-bromo-1H-pyrazole4-bromo-3-methyl-2H-pyrazole4-Bromo-3-methylpyrazole >
4-bromo-5-methyl-1H-pyrazole3-Methyl-4-bromopyrazole1076223-98-71H-Pyrazole, 4-bromo-3-methyl-MFCD000052414-bromo-3-methyl-pyrazoleSCHEMBL98270STK400098
Database identifiers
- CAS
13808-64-5- PubChem CID
- 83741
- DTXSID
DTXSID30160464- UNII
- 2TM9BD74QF
- EC Number
- 237-456-7
- Nikkaji
- J280.313E、J3.547.899J
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 66.7
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 77 · 77-79°C
- Boiling point
- 259.9 · 259.9±20.0 °C(Predicted)
- Density
- 1.5638 · 1.5638
- refractive index
- 1.5182 · 1.5182 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 0.25 g/5mL, · methanol: soluble0.25g/5mL, clear, colorless to yellow
- form
- Powder
- pka
- 13.27 · 13.27±0.50(Predicted)
- color
- White to cream
- InChI
- 1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
- InChIKey
- IXQPRETWBGVNPJ-UHFFFAOYSA-N
- SMILES
- Cc1n[nH]cc1Br
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 47 reports by companies from 7 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
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- 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
Uses4-Bromo-3-methyl-1H-pyrazole may be used in chemical synthesis.
Uses4-Bromo-3-methylpyrazole is an intermdiate used to prepare substituted piperidines as potent, selective, CNS-penetrant α4β2 nicotinic acetylcholine receptor potentiators. It is also used to prepare small molecular B2 receptor antagonists.
Upstream & downstream products
Downstream products
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Compound notes
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