CAS 39891-12-8 2-(5-Bromopyridin-3-yl)acetic acid (HCID 2802539)

Substructure search Find similar structures

Basic information

CAS: 39891-12-8
Standard SMILES: O=C(O)Cc1cncc(Br)c1
InChIKey: UETIDNDXXGCJCE-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819053

Names & identifiers

Preferred name: 2-(5-Bromopyridin-3-yl)acetic acid
IUPAC: 2-(5-bromo-3-pyridinyl)acetic acid
English name: 5-Bromo-3-pyridylacetic acid
Molecular formula: C7H6BrNO2
Molecular weight: 216.03

Names & synonyms

2-(5-bromopyridin-3-yl)acetic acidRefChem:458705670-361-25-BROMO-3-PYRIDYLACETIC ACID39891-12-82-(5-bromo-3-pyridyl)acetic acid5-BROMO-3-PYRIDINEACETIC ACIDMFCD00829308Maybridge4_000672(5-BROMO-PYRIDIN-3-YL)-ACETIC ACID(5-Bromopyridin-3-yl)acetic acidSCHEMBL334406

Show more names

5-BROMO-3-PYRIDYLACETIC ACID, 98+%2-(5-broMopyridin-3-yl) acetic aci5-BroMo-3-pyridineacetic acid, 98+%

5-bromo-3-pyridyl acetic acidIDI1_031254AS-59604(5-BROMO-3-PYRIDINYL)ACETIC ACIDBRD-K11927380-001-01-43-Pyridineacetic acid, 5-bromo-5-BROMO-3-PYRIDYLACETICACIDOprea1_684958

Database identifiers

CAS: 39891-12-8
PubChem CID: 2802539
DTXSID: DTXSID50384362
EC Number: 670-361-2

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 182 · 182-185°C
Boiling point: 349.9 · 349.9±27.0 °C(Predicted)
Density: 1.71 · 1.710±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.86 · 3.86±0.10(Predicted)
form: powder
color: Pale brown
Water Solubility: Soluble in water.
BRN: 388264 · 388264
InChI: InChI=1S/C7H6BrNO2/c8-6-1-5(2-7(10)11)3-9-4-6/h1,3-4H,2H2,(H,10,11)
InChIKey: UETIDNDXXGCJCE-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C=C1CC(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

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 5 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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933399990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses5-Bromo-3-pyridineacetic acid acts as an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff field.