CAS 105170-27-2 2-Bromo-5-methoxypyridine (HCID 11148151)

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Basic information

CAS: 105170-27-2
Standard SMILES: COc1ccc(Br)nc1
InChIKey: WULVUFYZVYHTFX-UHFFFAOYSA-N
Molecular formula: C6H6BrNO
Average molar mass: 188.02 g/mol
Monoisotopic mass: 186.96327591

Names & identifiers

Preferred name: 2-Bromo-5-methoxypyridine
IUPAC: 2-bromo-5-methoxypyridine
English name: 2-BROMO-5-METHOXYPYRIDINE
Molecular formula: C6H6BrNO
Molecular weight: 188.02

Names & synonyms

2-Bromo-5-methoxypyridine105170-27-2DTXSID40456885RefChem:257373DTXCID70407704695-886-42-bromo-5-methoxy-pyridineMFCD07781221PYRIDINE, 2-BROMO-5-METHOXY-SCHEMBL502881CS-D1766AKOS005199441

Show more names

Pyridine,2-bromo-5-methoxy-2-Bromo-5-methoxypyridine, 98%2-BROMO-5-METHOXYPYRIDINE ISO 9001：2015 REACH

PB22062PS-4907SY022318B5910EN300-75739BCP048382-Bromo-5-meA1973

Database identifiers

CAS: 105170-27-2
PubChem CID: 11148151
DTXSID: DTXSID40456885
EC Number: 695-886-4
Nikkaji: J2.459.887J

Properties

Computed structural properties

XLogP: 1.8
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: 22 °C · 22 °C
Boiling point: 113 °C · 113 °C(Press: 59 Torr)
Density: 1.53 · 1.530±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to lump
pka: -2.22 · -2.22±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C6H6BrNO/c1-9-5-2-3-6(7)8-4-5/h2-4H,1H3
InChIKey: WULVUFYZVYHTFX-UHFFFAOYSA-N
SMILES: C1(Br)=NC=C(OC)C=C1
CAS DataBase Reference: 105170 · 105170-27-2
UNSPSC Code: 12352100 · 12352100
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 4 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362