3-Bromopyridine-2-carbaldehyde

HCID 16414231CAS 405174-97-2

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Basic information

Standard SMILES: O=Cc1ncccc1Br
InChIKey: DCOPXKMVVJNPSW-UHFFFAOYSA-N
Molecular formula: C6H4BrNO
Average molar mass: 186.01 g/mol
Monoisotopic mass: 184.94762585

Names & identifiers

Preferred name: 3-Bromopyridine-2-carbaldehyde
IUPAC: 3-bromopyridine-2-carbaldehyde
English name: 3-Bromo-2-pyridinecarboxaldehyde
Molecular formula: C6H4BrNO
Molecular weight: 186.01

Names & synonyms

405174-97-23-bromopyridine-2-carbaldehydeDTXSID10585974RefChem:277800DTXCID60536739689-835-53-Bromo-2-formylpyridine3-Bromo-2-pyridinecarboxaldehyde3-bromopicolinaldehyde3-Bromopyridine-2-carboxaldehydeMFCD077812203-bromo-pyridine-2-carbaldehyde

Show more names

3-BroMo-2-carboxaldehyde p3-Bromo-2-pyridinecarbaldehyde3-bromo-2-pyridineformaldehyde3-Bromolpyridine-2-carboxaldehyde3-BroMo-2-carboxaldehyde pyridine

SCHEMBL736006AB42598EN300-1089332-Pyridinecarboxaldehyde, 3-bromo-AMY15171BCP287663-Bromo-2-FT-0649380

Database identifiers

CAS: 405174-97-2
PubChem CID: 16414231
DTXSID: DTXSID10585974
EC Number: 689-835-5
Nikkaji: J2.211.325I

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 107

Physicochemical properties

Boiling point: 223 · 223.0±20.0 °C(Predicted)
Density: 1.683 · 1.683±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1.12 · 1.12±0.10(Predicted)
form: crystalline solid
color: Faint orange
InChI: InChI=1S/C6H4BrNO/c7-5-2-1-3-8-6(5)4-9/h1-4H
InChIKey: DCOPXKMVVJNPSW-UHFFFAOYSA-N
SMILES: C1(C=O)=NC=CC=C1Br
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
WGK Germany: 3 · WGK 3
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.