Basic information
- Standard SMILES
O=Cc1cncc(Br)c1- InChIKey
NGUVGKAEOFPLDT-UHFFFAOYSA-N- Molecular formula
- C6H4BrNO
- Average molar mass
- 186.01 g/mol
- Monoisotopic mass
- 184.94762585
Names & identifiers
- Preferred name
- 5-Bromo-3-pyridinecarboxaldehyde
- IUPAC
- 5-bromopyridine-3-carbaldehyde
- English name
- 5-Bromo-3-pyridinecarboxaldehyde
- Molecular formula
- C6H4BrNO
- Molecular weight
- 186.01
Names & synonyms
5-Bromo-3-pyridinecarboxaldehydeRefChem:533594628-546-0113118-81-35-Bromonicotinaldehyde5-bromopyridine-3-carbaldehyde5-Bromo-3-formylpyridine3-Bromopyridine-5-carboxaldehyde5-BROMOPYRIDINE-3-CARBOXALDEHYDE5-Bromo-pyridine-3-carbaldehyde3-Pyridinecarboxaldehyde, 5-bromo-MFCD03265758
Show more names
AURORA KA-3030CHEMBRDG-BB 40110955-broMonicotiMaldehyde5-Bromonicotinaldehyde 97+%5-BroMo-3-forMy00l pyridine
3-Bromo-5-formylpyridineSCHEMBL1020603-bromopyridine-5-carbaldehyde5-bromo-pyridine-3-carboxaldehydeAC-29525-Bromo-3-pyridinecarboxaldehyde, 97%AC-22273SY003415
Database identifiers
- CAS
113118-81-3- PubChem CID
- 2784734
- DTXSID
DTXSID50382808- ChEMBL
CHEMBL4440453- UNII
- F35HA8F359
- EC Number
- 628-546-0
- Nikkaji
- J1.526.706B
Properties
Computed structural properties
- XLogP
- 1
- 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
- 98 · 98-102 °C
- Boiling point
- 251.1 · 251.1±20.0 °C(Predicted)
- Density
- 1.683 · 1.683±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 1.07 · 1.07±0.20(Predicted)
- form
- Crystalline Powder
- color
- White to off-white
- Sensitive
- Air Sensitive
- InChI
- InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
- InChIKey
- NGUVGKAEOFPLDT-UHFFFAOYSA-N
- SMILES
- C1=NC=C(Br)C=C1C=O
- CAS DataBase Reference
- 113118 · 113118-81-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H319
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36/38-43
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 2933399990 · 2933399990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2933399990
- risk_code
- 22-36/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromonicotinaldehyde (5-Bromo-3-pyridinecarboxaldehyde) can replace anilines (anilines) compounds and is used in the synthesis of naphthyridines and diazobenzenes[1].
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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