4-Pyridineacetic acid

HCID 34228

Notes Reactions

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Basic information

CAS: 28356-58-3
Standard SMILES: O=C(O)Cc1ccncc1
InChIKey: PAEXAIBDCHBNDC-UHFFFAOYSA-N
Molecular formula: C7H7NO2
Average molar mass: 137.14 g/mol
Monoisotopic mass: 137.04767846

Names & identifiers

Preferred name: 4-Pyridineacetic acid
IUPAC: 2-pyridin-4-ylacetic acid
English name: 4-Pyridylacetic acid hydrochloride
Molecular formula: C7H7NO2
Molecular weight: 137.14

Names & synonyms

4-Pyridineacetic acid28356-58-32-(pyridin-4-yl)acetic acid4-Pyridylacetic acid(4-pyridinyl)acetic acid4-carboxymethylpyridineEINECS 248-990-5SN2796229GDTXSID1067382UNII-SN2796229GRefChem:100441DTXCID5037810

Show more names

4-Pyridinoacetic acid4-Pyridinylacetic acid2-pyridin-4-ylaceticaci4-PYRIDYLACETIC ACID 99%4-Pyridylacetic acid ,98%4-Pyridineacetic acid (7CI, 8CI, 9CI, ACI)Pyridine-4-acetic acid hydrochloride, 98+%

248-990-5pyridine-4-acetic acid2-pyridin-4-ylacetic acid2-(4-pyridyl)acetic acidMFCD03701446pyridin-4-yl-acetic acidPyridin-4-ylacetic acid4-pyridin-acetic acid

Database identifiers

CAS: 28356-58-3
PubChem CID: 34228
DTXSID: DTXSID1067382
ChEMBL: CHEMBL1801805
UNII: SN2796229G
EC Number: 248-990-5
Nikkaji: J250.704H

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 119

Physicochemical properties

Melting point: 139 · 139-141 C
Boiling point: 303.8 · 303.8±17.0 °C(Predicted)
Density: 1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 3.04 · 3.04±0.10(Predicted)
color: White
InChI: InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
InChIKey: PAEXAIBDCHBNDC-UHFFFAOYSA-N
SMILES: C1=NC=CC(CC(O)=O)=C1
CAS DataBase Reference: 28356 · 28356-58-3(CAS DataBase Reference)
FDA UNII: 2796229 G · SN2796229G
EPA Substance Registry System: 4 · 4-Pyridineacetic acid (28356-58-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
TSCA: TSCA listed
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): 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.