3-Bromo-5-methoxypyridine

HCID 817163CAS 50720-12-2

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cncc(Br)c1
InChIKey: FZWUIWQMJFAWJW-UHFFFAOYSA-N
Molecular formula: C6H6BrNO
Average molar mass: 188.02 g/mol
Monoisotopic mass: 186.96327591

Names & identifiers

Preferred name: 3-Bromo-5-methoxypyridine
IUPAC: 3-bromo-5-methoxypyridine
English name: 3-Bromo-5-methoxypyridine
Molecular formula: C6H6BrNO
Molecular weight: 188.02

Names & synonyms

3-Bromo-5-methoxypyridine50720-12-2DTXSID90355758RefChem:277601DTXCID00306817629-553-13-Bromo-5-methoxy-pyridinePYRIDINE, 3-BROMO-5-METHOXY-5-Bromo-3-methoxypyridine3-bromo-5-methoxy pyridineMFCD002341695-methoxy-3-bromopyridine

Show more names

AURORA KA-67123--5- MethoxypyridinebroMide3-Bromo-5-methoxypyridine >3-Bromo-5-methoxypyridine,97%

5-bromopyridin-3-yl methyl etherCS-W007427PB24634SY005613B3684EN300-1007573-METHOXY-5-BROMOPYRIDINE3-Bromo-5-methoxypy

Database identifiers

CAS: 50720-12-2
PubChem CID: 817163
DTXSID: DTXSID90355758
EC Number: 629-553-1
Nikkaji: J1.768.196F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 22.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 89.1

Physicochemical properties

Melting point: 31 · 31-35 °C (lit.)
Boiling point: 212.2 · 212.2±20.0 °C(Predicted)
Density: 1.53 · 1.530±0.06 g/cm3(Predicted)
Flash point: 215 °F · 215 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
pka: 2.26 · 2.26±0.10(Predicted)
form: Low Melting Solid
color: White to yellow
InChI: InChI=1S/C6H6BrNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3
InChIKey: FZWUIWQMJFAWJW-UHFFFAOYSA-N
SMILES: C1=NC=C(OC)C=C1Br
CAS DataBase Reference: 50720 · 50720-12-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338+P310
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (89.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,Xi
safety_code: 26-39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P301+P312+P330-P305+P351+P338+P310

Chemistry & industry

Applications

Uses3-Bromo-5-methoxypyridine is a biochemical reagent that can be used as a biological material or organic compound for life science related research.