4-Ethynylbenzoic acid

HCID 589706CAS 10602-00-3

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Grundinformationen

Standard-SMILES: C#Cc1ccc(C(=O)O)cc1
InChIKey: SJXHLZCPDZPBPW-UHFFFAOYSA-N
Summenformel: C9H6O2
Durchschnittliche Molmasse: 146,14 g/mol
Monoisotopische Masse: 146,03677943

Namen und Bezeichner

Bevorzugter Name: 4-Ethynylbenzoic acid
IUPAC: 4-ethynylbenzoic acid
Englischer Name: 4-Ethynyl-benzoic acid
Summenformel: C9H6O2
Molmasse: 146.14

Namen und Synonyme

4-ethynylbenzoic acid10602-00-3DTXSID90343433RefChem:522956DTXCID90294512800-462-04-Ethynyl-benzoic acidMFCD001688194-EETHYNYLBENZOIC ACID4-ethynyl benzoic acidAKOS005266544CS-W007533

Weitere Namen anzeigen

DK461RARECHEM AL BO 1500p-Ethynylbenzoic Acid4-EthynylbenzoicAcid>4-Ethylenyl-benzoic acid4-Ethynylbenzoic acid 97%4-Ethynylbenzoic acid, >=95%

DS-13271EN300-11568810.14272/SJXHLZCPDZPBPW-UHFFFAOYSA-N.1Benzoic acid, 4-ethynyl-192705-28-54-EthynylbenzoicAcidBCP20454AM85467

Datenbank-Bezeichner

CAS: 10602-00-3
PubChem CID: 589706
DTXSID: DTXSID90343433
EC Number: 800-462-0
Nikkaji: J514.157E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 191

Physikochemische Eigenschaften

Schmelzpunkt: 200 °C · 200°C
Siedepunkt: 277.2 · 277.2±23.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: powder or crystals
pka: 3.95 · 3.95±0.10(Predicted)
Farbe: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)
InChIKey: SJXHLZCPDZPBPW-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C#C)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38-36-22
hazard_code: Xn
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Ethynylbenzoic acid may be used in the synthesis of N-(4-ethynylphenylcarbonyl) L-glutamic acid diethyl ester, a precursor for synthesizing glutamic acid-based dendritic helical poly(phenylacetylene)s. It can also be used to prepare zinc porphyrins attached to various cyclic aromatic hydrocarbon substituents, which can act as potential photo-sensitizers for dye-sensitized solar cells (DSSCs). This product was previously listed as CBR01612.