2-Phenylbut-3-in-2-ol

3-Hydroxy-3-phenyl-1-butyne

HCID 92098CAS 127-66-2

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Grundinformationen

Standard-SMILES: C#CC(C)(O)c1ccccc1
InChIKey: KSLSOBUAIFEGLT-UHFFFAOYSA-N
Summenformel: C10H10O
Durchschnittliche Molmasse: 146,19 g/mol
Monoisotopische Masse: 146,07316494

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-3-phenyl-1-butyne
IUPAC: 2-phenylbut-3-yn-2-ol
Lokaler Name: 2-Phenylbut-3-in-2-ol
Englischer Name: 2-Phenyl-3-butyn-2-ol
Summenformel: C10H10O
Molmasse: 146.19

Namen und Synonyme

2-Phenyl-3-butyn-2-ol2-Phenylbut-3-yn-2-ol127-66-23-Hydroxy-3-phenyl-1-butyneMethylphenylethynylcarbinolBenzenemethanol, alpha-ethynyl-alpha-methyl-3-Butyn-2-ol, 2-phenyl-3-Phenyl-butin-1-ol-(3)3-phenyl-1-butyn-3-olNSC 43292-Phenyl-2-hydroxy-3-butynealpha-Ethynyl-alpha-methylbenzenemethanol

Weitere Namen anzeigen

PhenylbutynolUNII:4TR9Q57OTGTIMTEC-BB SBB0089712-phenyl-3-butyn-2-oDL-2-PHENYL-3-BUTYN-2-OL(±)-2-Phenyl-3-butyn-2-ol

NSC-4329EINECS 204-855-24TR9Q57OTG3-Phenyl-butin-1-ol-(3) [German]2-hydroxy-2-phenyl-3-butynealpha-Ethynyl-alpha-methylbenzyl alcoholBenzenemethanol, .alpha.-ethynyl-.alpha.-methyl-BRN 1100096

Datenbank-Bezeichner

CAS: 127-66-2
PubChem CID: 92098
DTXSID: DTXSID7021990
UNII: 4TR9Q57OTG
EC Number: 204-855-2
Nikkaji: J65.789A

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: 11
Formalladung: 0
Komplexität: 171

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionCream crystalline solid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-49 °C (lit.)
Siedepunkt: 102 · 102-103 °C/12 mmHg (lit.)
Dichte: 1 · 1,031 g/cm3
Brechungsindex: 1.562 · 1.5620 (estimate)
Flammpunkt: 205 °F · 205 °F
storage temp.: 2 · Sealed in dry,2-8°C
Aggregatzustand: Crystals
pka: 12.46 · 12.46±0.29(Predicted)
Farbe: White semi-transparent
BRN: 1100096 · 1100096
InChI: InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3
InChIKey: KSLSOBUAIFEGLT-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(O)(C)C#C
CAS Datenbank: 127 · 127-66-2(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2-Phenyl-3-butyn-2-ol (127-66-2)

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, 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 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-

Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; Toxic by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)