Basic information
- Standard SMILES
Brc1cccnn1- InChIKey
ILYSUJOMLYXAOC-UHFFFAOYSA-N- Molecular formula
- C4H3BrN2
- Average molar mass
- 158.98 g/mol
- Monoisotopic mass
- 157.94796
Names & identifiers
- Preferred name
- 3-Bromopyridazine
- IUPAC
- 3-bromopyridazine
- English name
- Pyridazine, 3-bromo- (9CI)
- Molecular formula
- C4H3BrN2
- Molecular weight
- 158.98
Names & synonyms
Show more names
Database identifiers
- CAS
88491-61-6- PubChem CID
- 13126699
- DTXSID
DTXSID10520082- EC Number
- 811-583-3
- Nikkaji
- J1.002.398J
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 57
Physicochemical properties
- Melting point
- 73 · 73-74 °C
- Boiling point
- 270 · 270.0±13.0 °C(Predicted)
- Density
- 1.726 · 1.726±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- form
- solid
- pka
- 0.99 · 0.99±0.10(Predicted)
- color
- Yellow to reddish brown
- InChI
- 1S/C4H3BrN2/c5-4-2-1-3-6-7-4/h1-3H
- InChIKey
- ILYSUJOMLYXAOC-UHFFFAOYSA-N
- SMILES
- BrC1=CC=CN=N1
- CAS DataBase Reference
- 88491 · 88491-61-6
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H332-H315
- Precautionary statements
- 280 · P280-P301+P312-P362+P364
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Danger
H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H335-H302+H332-H315
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P301+P312-P362+P364
Chemistry & industry
Applications
Description3-Bromopyridine can undergo lithiation with LDA at low temperatures in the 4-position: Heterocycles, involved in formation of the Grignard by Mg exchange with i-PrMgCl and in transmetallation of the lithiated derivative with zinc chloride followed by treatment with an electrophile as a route to 4-substituted 3-bromopyridines1-4. 3-Bromopyridine is also used as an intermediate in the synthesis of Active Pharmaceutical Ingredients especially Abiraterone acetate (an antiandrogen medication which is used in the treatment of prostate cancer) and Zimelidine (selective serotonin reuptake inhibitor (SSRI) antidepressants)5.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Related reactions
Linked notes
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