Basic information
- CAS
16461-94-2- Standard SMILES
Nc1[nH]ncc1Br- InChIKey
OELYMZVJDKSMOJ-UHFFFAOYSA-N- Molecular formula
- C3H4BrN3
- Average molar mass
- 161.99 g/mol
- Monoisotopic mass
- 160.95885923
Names & identifiers
- Preferred name
- 3-Amino-4-bromopyrazole
- IUPAC
- 4-bromo-1H-pyrazol-5-amine
- English name
- 3-Amino-4-bromopyrazole
- Molecular formula
- C3H4BrN3
- Molecular weight
- 161.99
Names & synonyms
3-Amino-4-bromopyrazole16461-94-24-bromo-1H-pyrazol-3-amineDTXSID40167782RefChem:497236DTXCID8090273670-769-04-bromo-1H-pyrazol-5-amine1H-Pyrazol-3-amine, 4-bromo-3-Amino-4-Bromo-1H-Pyrazole5-Amino-4-bromo-1H-pyrazole3950-13-8
Show more names
INDIP-022AKOS B007333BUTTPARK 24\09-51ART-CHEM-BB B028559TIMTEC-BB SBB0054994-BroMo-3-aMinopyrazole1H-Pyrazol-3-aMine,4-broMo-
MFCD000827284-bromo-1H-pyrazol-3-ylamine4-bromopyrazole-5-ylamineEN300-1719984-Bromo-1H-pyrazol-3-amine; 3-Amino-4-bromo-pyrazole; 4-Bromo-3-aminopyrazole;MFCD000530703-amino-4-bromo-pyrazoleorb3029636
Database identifiers
- CAS
16461-94-2- PubChem CID
- 140079
- DTXSID
DTXSID40167782- EC Number
- 670-769-0
- Nikkaji
- J1.798.129C、J2.447.159D
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 67.2
Physicochemical properties
- Melting point
- 133 · 133-135°C
- Boiling point
- 346.6 · 346.6±22.0 °C(Predicted)
- Density
- 2.039 · 2.039±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO, Water
- form
- Solid
- pka
- 13.99 · 13.99±0.50(Predicted)
- color
- Grey Crystalline
- BRN
- 1617109 · 1617109
- InChI
- InChI=1S/C3H4BrN3/c4-2-1-6-7-3(2)5/h1H,(H3,5,6,7)
- InChIKey
- OELYMZVJDKSMOJ-UHFFFAOYSA-N
- SMILES
- N1C=C(Br)C(N)=N1
- CAS DataBase Reference
- 16461 · 16461-94-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (85.7%)
Safety data
- wgk
- 3
- hs_code
- 29331990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Amino-4-bromopyrazole is a compound useful in organic synthesis.
Uses4-Bromo-1H-pyrazol-3-amine is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Related reactions
1 records
Compound notes
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