4-Bromo-3-methylpyridine

HCID 428351CAS 10168-00-0

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Basic information

Standard SMILES: Cc1cnccc1Br
InChIKey: GYUAOSJIGMDMNJ-UHFFFAOYSA-N
Molecular formula: C6H6BrN
Average molar mass: 172.02 g/mol
Monoisotopic mass: 170.96836129

Names & identifiers

Preferred name: 4-Bromo-3-methylpyridine
IUPAC: 4-bromo-3-methylpyridine
English name: 4-Bromo-3-methylpyridine
Molecular formula: C6H6BrN
Molecular weight: 172.02

Names & synonyms

4-Bromo-3-methylpyridine10168-00-0DTXSID60330259RefChem:290887DTXCID20281354818-271-64-BROMO-3-METHYL-PYRIDINE4-Bromo-3-picolinePyridine, 4-bromo-3-methyl-4-BROMO-5-METHYLPYRIDINEMFCD016461404-bromo-3-methyl pyridine

Show more names

4-Bromo-3-methylpyridine HClCHEMBRDG-BB 40141004-bromo-3-picoline HCIPyridine,4-bromo-3-methyl-4-Bromo-3-methylpyridine HCl 4-Bromo-3-methylpyridine HCl salt4-Bromo-3-methylpyridine hydrobromide

SCHEMBL550773SCHEMBL1310389SCHEMBL4607074SCHEMBL29741232GYUAOSJIGMDMNJ-UHFFFAOYSA-NAKOS005256243AC-5160PB23248

Database identifiers

CAS: 10168-00-0
PubChem CID: 428351
DTXSID: DTXSID60330259
EC Number: 818-271-6
Nikkaji: J2.435.185H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 74.9

Physicochemical properties

Boiling point: 211 · 211 ºC
Density: 1.494 · 1.494
Flash point: 82 · 82 ºC
storage temp.: Keep Cold
pka: 3.58 · 3.58±0.10(Predicted)
InChI: InChI=1S/C6H6BrN/c1-5-4-8-3-2-6(5)7/h2-4H,1H3
InChIKey: GYUAOSJIGMDMNJ-UHFFFAOYSA-N
SMILES: C1=NC=CC(Br)=C1C
CAS DataBase Reference: 10168 · 10168-00-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H318-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
Hazard Codes: Xi

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_code: Xi
Hazard statements: H302-H318-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501