3-(4-Pyridinyl)-2-propenoic acid

HCID 95303

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Basic information

CAS: 5337-79-1
Standard SMILES: O=C(O)C=Cc1ccncc1
InChIKey: SSAYTINUCCRGDR-UHFFFAOYSA-N
Molecular formula: C8H7NO2
Average molar mass: 149.15 g/mol
Monoisotopic mass: 149.04767846

Names & identifiers

Preferred name: 3-(4-Pyridinyl)-2-propenoic acid
IUPAC: 3-pyridin-4-ylprop-2-enoic acid
English name: 4-Pyridineacrylic acid
Molecular formula: C8H7NO2
Molecular weight: 149.15

Names & synonyms

DTXSID3013023093-(4-pyridinyl)-2-propenoic acidRefChem:493401DTXCID5017323803-(4-pyridine)acrylic acid3-Pyridin-4-yl-acrylic acid3-(4-pyridinyl)acrylic acid3-pyridin4-yl-acrylic acid3-(4-pyridyl)-acrylic acidSCHEMBL333511SCHEMBL28242673SSAYTINUCCRGDR-UHFFFAOYSA-N

Show more names

SKL703898989pyridylacrylicacidIFLAB-BB F2124-0554RARECHEM AH CK 01894-PyridineacrylicAci4-pyridineacrylic acidPyridine-4-acrylic acid3-(4-pyridyl)acrylic aid3-(4-PYRIDYL)ACRYLIC ACIDB-(4-PYRIDYL)-ACRYLIC ACID

3-(4-pyridyl)-2-propenoic acid3-(4-pyridyl)prop-2-enoic acid(2e)-3-pyridin-4-ylacrylic acid3-(pyridin-4-yl)-2-propenoic acidNCI60_041818SY036404DB-021679P1972

Database identifiers

CAS: 5337-79-1
PubChem CID: 95303
DTXSID: DTXSID301302309
EC Number: 226-265-4

Properties

Computed structural properties

XLogP: 0.8
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: 159

Physicochemical properties

Melting point: 280 °C · 280°C (dec.)
Boiling point: 317.5 · 317.5±17.0 °C(Predicted)
Density: 1.261 · 1.261±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 3.13 · 3.13±0.10(Predicted)
color: Pale yellow
InChI: InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)
InChIKey: SSAYTINUCCRGDR-UHFFFAOYSA-N
SMILES: C(O)(=O)C=CC1C=CN=CC=1
CAS DataBase Reference: 5337 · 5337-79-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-22
HazardClass: IRRITANT
HS Code: 29339900 · 29339900

Safety & regulation

Safety data

hs_code: 29339900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-22
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313