(4-Ethynylphenyl)methanol

HCID 11170993CAS 10602-04-7

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Grundinformationen

Standard-SMILES: C#Cc1ccc(CO)cc1
InChIKey: QCZORVSTESPHCO-UHFFFAOYSA-N
Summenformel: C9H8O
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,05751488

Namen und Bezeichner

Bevorzugter Name: (4-Ethynylphenyl)methanol
IUPAC: (4-ethynylphenyl)methanol
Englischer Name: 4-Ethynylbenzyl alcohol 97
Summenformel: C9H8O
Molmasse: 132.16

Namen und Synonyme

(4-ethynylphenyl)methanolRefChem:402800627-942-010602-04-74-Ethynylbenzyl alcohol4-ethynyl-benzenemethanolMFCD056642054-ethynylbenzylalcohol(4-ethynylphenyl)-methanol(4-ethynyl-phenyl)-methanolSCHEMBL5165124-Ethynylbenzyl alcohol, 97%

Weitere Namen anzeigen

Benzenemethanol,4-ethynyl-4-Ethynylbenzyl alcohol 97%(4-ethynylphenyl)methanol, 97%mim(4-Ethynylphenyl)methanol - [E51546]

H10642Z1255489573Benzenemethanol, 4-ethynyl-4-hydroxymethylphenylacetylene1-Ethynyl-4-(hydroxymethyl)benzene4-ETHYNYLBENZYL ALCOHOL 97BCP069534-ethinyl benzylalcohol

Datenbank-Bezeichner

CAS: 10602-04-7
PubChem CID: 11170993
DTXSID: DTXSID70457502
EC Number: 627-942-0
Nikkaji: J1.621.897I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 134

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-44 °C(lit.)
Siedepunkt: 239.6 · 239.6±23.0℃ (760 Torr)
Dichte: 1.08 · 1.08±0.1 g/cm3 (20 ºC 760 Torr)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 14.13 · 14.13±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C9H8O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6,10H,7H2
InChIKey: QCZORVSTESPHCO-UHFFFAOYSA-N
SMILES: C1(CO)=CC=C(C#C)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 2
hs_code: 2906290090
risk_code: 22-36-42/43
hazard_code: Xn
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Ethynylbenzyl alcohol can be used in the synthesis of platinum-acetylide dendrimers, rotaxanes and arylacetylenes.It was employed in the preparation of arylalkyne-tagged sugars for the photoinduced glycosylation of cysteine-containing peptides.It can also act as a precursor to synthesize fluorescent probes via Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC) click reaction.