CAS 1126-74-5 trans-3-(3-Pyridyl)acrylic acid (HCID 776396)

Names & identifiers

Preferred name: trans-3-(3-Pyridyl)acrylic acid
IUPAC: (E)-3-pyridin-3-ylprop-2-enoic acid
English name: 3-(3-PYRIDYL)ACRYLIC ACID
Molecular formula: C8H7NO2
Molecular weight: 149.15

Names & synonyms

19337-97-4trans-3-(3-Pyridyl)acrylic acid3-(3-Pyridyl)acrylic acid3-(Pyridin-3-yl)acrylic acid(E)-3-(pyridin-3-yl)acrylic acid3-Pyridineacrylic acid3-Pyridylacrylic acid(2E)-3-(pyridin-3-yl)prop-2-enoic acid(E)-3-pyridin-3-ylprop-2-enoic acid(2E)-3-(3-Pyridinyl)-2-propenoic acid3-(pyridin-3-yl)prop-2-enoic acidMFCD00006410

Show more names

AKOS AUF2066RARECHEM BK HC S246B-(3-PYRIDYL)ACRYLIC ACID3-(3-Pyridine)acrylic acidTrans pyridyl acrylic acid3-PYRIDIN-3-YL-ACRYLIC ACID(E)-3-PYRID-3YL)ACRYLIC ACIDtrans-3-Pyridineacrylic acid.

(2E)-3-pyridin-3-ylacrylic acidtrans-3-(3-Pyridyl)acrylicacidVUVORVXMOLQFMO-ONEGZZNKSA-2-Propenoic acid, 3-(3-pyridinyl)-EN300-3214053-pyridin-3-ylacrylic acid3-(3-Pyridyl)propenoic acid(2E)-3-(3-pyridyl)prop-2-enoic acid

Database identifiers

CAS: 1126-74-5、19337-97-4
PubChem CID: 776396
DTXSID: DTXSID701305000
ChEMBL: CHEMBL1771759
EC Number: 606-291-6、952-021-8
Nikkaji: J1.100.544F、J122H

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

Solubility>22.4 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 232 · 232-235 °C (dec.)(lit.)
Boiling point: 307.6 · 307.6±17.0 °C(Predicted)
Density: 1.261 · 1.261±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 3.13 · 3.13±0.10(Predicted)
form: powder
color: White
BRN: 113290 · 113290
InChI: InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+
InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
SMILES: C(O)(=O)/C=C/C1=CC=CN=C1
CAS DataBase Reference: 19337 · 19337-97-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Irritant
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 65 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Usestrans-3-(3-Pyridyl)acrylic acid is a useful synthetic intermediate. It is also used to prepare aminomethyl benzimidazoles, which acts as an inhibitor of gelatinase B. Further, it is used in the preparation of aminopyridines as antibacterial enoyl acyl carrier protein reductase inhibitors.

Usestrans-3-(3-Pyridyl)acrylic acid has been used as an organic linker to connect d and f block metals to form a 3D heterometallic coordination polymer with luminescence property. It may also be used in the synthesis of ethyl trans-3-(3-pyridyl)acrylate via esterification.

General Descriptiontrans-3-(3-Pyridyl)acrylic acid, a bifunctional ligand with both hard and soft coordination sites, is mainly used in constructing heterometallic complexes.