Basic information
- CAS
128071-75-0- Standard SMILES
O=Cc1cccnc1Br- InChIKey
GNFWMEFWZWXLIN-UHFFFAOYSA-N- Molecular formula
- C6H4BrNO
- Average molar mass
- 186.01 g/mol
- Monoisotopic mass
- 184.94762585
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Bromonicotinaldehyde
- IUPAC
- 2-bromopyridine-3-carbaldehyde
- English name
- 2-Bromo-3-formylpyridine
- Molecular formula
- C6H4BrNO
- Molecular weight
- 186.01
Names & synonyms
128071-75-02-Bromonicotinaldehyde2-Bromo-3-formylpyridine2-Bromo-3-pyridinecarboxaldehyde3B78DL3EDLDTXSID20405795RefChem:467308DTXCID703566472-bromopyridine-3-carbaldehyde2-Bromopyridine-3-carboxaldehyde3-PYRIDINECARBOXALDEHYDE, 2-BROMO-MFCD04966945
Show more names
CAS:128071-75-02-Bromopyridine-3-ca2-Bromonicotinaldehyde 97%2-Bromonicotinaldehyde >2-broMopyridin-3-carbaldehyde-Bromopyridine-3-carbaldehyde2-bromopyridine-3-formaldehyde2-Bromo-3-pyridinecarbaldehyde
bromo-3-pyridine carbaldehyde2-bromo-3-pyrdinecarboxaldehydeSTK8932232-Bromo-3-pyridinecarboxaldehyde, 96%CS-106232-bromo-pyridine-3-carbaldehyde2-bromo-3-formyl pyridineA805779
Database identifiers
- CAS
128071-75-0- PubChem CID
- 4714951
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Melting point
- 73 °C · 73 °C
- Boiling point
- 100 °C · 100 °C / 3mmHg
- Density
- 1.683 · 1.683±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- -1.01 · -1.01±0.10(Predicted)
- color
- White to Orange to Green
- InChI
- InChI=1S/C6H4BrNO/c7-6-5(4-9)2-1-3-8-6/h1-4H
- InChIKey
- GNFWMEFWZWXLIN-UHFFFAOYSA-N
- SMILES
- C1(Br)=NC=CC=C1C=O
- CAS DataBase Reference
- 128071 · 128071-75-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317-H319
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
H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 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 CategoriesAcute Tox. 4 (95.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 22-36-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Bromo-3-pyridinecarboxaldehyde is a pyridine heterocyclic compound mainly used in laboratory organic synthesis processes.
UsesIt is well known that many heterocyclic compounds play an important role as a basic unit for drug design. 2-Bromopyridine-3-carbaldehyde may undergo palladium-catalyzed carbonylative cyclization with carboxylic acids to synthesize furo[3,4-b]pyridine derivatives, which are bioactive phthalide analogs.[6]
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
59 records
Compound notes
Loading…