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

HCID 101984

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Basic information

CAS: 1126-74-5
Standard SMILES: O=C(O)C=Cc1cccnc1
InChIKey: VUVORVXMOLQFMO-UHFFFAOYSA-N
Molecular formula: C8H7NO2
Average molar mass: 149.15 g/mol
Monoisotopic mass: 149.04767846

Names & identifiers

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

Names & synonyms

RefChem:4922073-(3-Pyridinyl)-2-propenoic acid1126-74-53-(3-Pyridyl)acrylic acid3-(3-pyridinyl)acrylic acidTrans-3-(3'-Pyridyl)acrylic acid2-Propenoic acid, 3-(3-pyridinyl)-3-pyridin-3-ylacrylic acid3-(3-pyridyl)prop-2-enoic acid3-(3-Pyridyl)propenoic acid3-pyridine-acrylic acid3-(3-pyridyl) acrylic acid

Show more names

Pyridine-3-acrylic acidAKOS AUF2066RARECHEM BK HC S2463-Pyridineacrylicaci3-PYRIDYLACRYLIC ACID3-PYRIDINEACRYLIC ACID3-Pyridylpropionic acid3-PYRIDINYL-ACRYLIC ACIDB-(3-PYRIDYL)ACRYLIC ACID

3-(3-pyridyl)-acrylic acidbeta-(3-Pyridyl)acrylic acidSCHEMBL334615SCHEMBL8584237SCHEMBL103200793-(pyridin-3-yl)propenoic acidDTXSID30862557VUVORVXMOLQFMO-UHFFFAOYSA-N

Database identifiers

CAS: 1126-74-5
PubChem CID: 101984
DTXSID: DTXSID30862557
EC Number: 214-424-0

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: 165

Experimental & physicochemical properties

PolymersPlastics & Rubber -> (Meth)acrylates

Physical DescriptionWhite to beige crystalline powder; [Acros Organics MSDS]

Physicochemical properties

Melting point: 232 · 232-235 °C (dec.)(lit.)
Boiling point: 270.21 °C · 270.21°C (rough estimate)
Density: 1.2517 · 1.2517 (rough estimate)
refractive index: 1.532 · 1.5320 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly, Heated)
pka: 3.13 · 3.13±0.10(Predicted)
form: Solid
color: White
InChI: InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)
InChIKey: VUVORVXMOLQFMO-UHFFFAOYSA-N
SMILES: C(O)(=O)C=CC1=CC=CN=C1
CAS DataBase Reference: 1126 · 1126-74-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-37/39-36/37/39
WGK Germany: 3 · 3
F: 10 · 10
HazardClass: IRRITANT
HS Code: 29333990 · 29333990

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.