Basic information
- CAS
13472-85-0- Standard SMILES
COc1ccc(Br)cn1- InChIKey
XADICJHFELMBGX-UHFFFAOYSA-N- Molecular formula
- C6H6BrNO
- Average molar mass
- 188.02 g/mol
- Monoisotopic mass
- 186.96327591
Names & identifiers
- Preferred name
- 5-Bromo-2-methoxypyridine
- IUPAC
- 5-bromo-2-methoxypyridine
- English name
- 5-Bromo-2-methoxypyridine
- Molecular formula
- C6H6BrNO
- Molecular weight
- 188.02
Names & synonyms
5-Bromo-2-methoxypyridine13472-85-0DTXSID60370559RefChem:533311DTXCID90321594603-856-92-methoxy-5-bromopyridinePYRIDINE, 5-BROMO-2-METHOXY-5-Bromo-2-methoxy-pyridineMFCD013189523-BROMO-6-METHOXYPYRIDINE5-bromo-2-methoxy pyridine
Show more names
5-Bromo-2- Methoxypyidine2-Methyloxy-5-bromo5-Bromo-2-methoxypyrPerampanel Impurity 10perampanel Impurity 505-BROMO-2-METHOXYPRIDINE5-Bromo-2-methyloxypyridine
2-methoxy-5-bromo-pyridineSCHEMBL1301665-bromo-2-(methyloxy)pyridineHY-327562-METHYLOXY-5-BROMOPYRIDINEBCP232925-Bromo-2-methoxy5-brom-2-methoxypyridin
Database identifiers
- CAS
13472-85-0- PubChem CID
- 2734895
- DTXSID
DTXSID60370559- UNII
- E86G69A5DF
- EC Number
- 603-856-9
- Nikkaji
- J1.030.310I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 22.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 89.1
Physicochemical properties
- Boiling point
- 80 °C/12 · 80 °C/12 mmHg (lit.)
- Density
- 1.453 g/mL · 1.453 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.555(lit.)
- Flash point
- 205 °F · 205 °F
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 1.04 · 1.04±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 1.453 · 1.453
- color
- Clear colorless to slightly yellow
- BRN
- 115150 · 115150
- InChI
- InChI=1S/C6H6BrNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3
- InChIKey
- XADICJHFELMBGX-UHFFFAOYSA-N
- SMILES
- C1(OC)=NC=C(Br)C=C1
- LogP
- 0.952 · 0.952
- CAS DataBase Reference
- 13472 · 13472-85-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 3.7% (2 of 54) of reports.
Warning
H315 (92.6%): 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 54 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 29-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33886
Hazard Classes and CategoriesSkin Irrit. 2 (92.6%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
Chemistry & industry
Applications
UsesA building block for the β-alanine moiety of an αvβ3 antagonist and for the synthesis of a potent and selective somatostatin sst3 receptor antagonist.
Uses5-Bromo-2-methoxypyridine is used as a ligand for central nicotinic acetylcholine receptor. Also used in a novel synthetic approach to anti-HIV active integrase inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
250 records
Compound notes
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