3-Phenyl-1-propyne - ≥96% , CAS No.10147-11-2

CAS: 10147-11-2 Cat. No.: P477340 분자식: C₉H₈ 분자량: 116.16 EC 번호: 629-124-9 PubChem CID: 575753

등급 & 순도 ≥96%

Synonyms

Benzene, 2-propyn-1-yl- | Benzylacetylene | J-000403 | MFCD00134431 | (prop-2-yn-1-yl)benzene | 1-phenyl prop-2-yne | 3-phenyl-1-propyn | (2-Propynyl)benzene | PROPYNE, 3-PHENYL- | 2-Propynylbenzene # | AKOS015916347 | DTXCID3044172 | Propargylbenzene | D

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

3-Phenyl-1-propyne is a 3-aryl-1-propyne. The electronic transition of the resonance-stabilized 1-phenylpropargyl radical, produced in a jet-cooled discharge of 3-phenyl-1-propyne, has been studied by laser-induced fluorescence excitation and dispersed single vibronic level fluorescence (SVLF) spectroscopy. The microwave rotational spectrum of 3-phenyl-1-propyne (propargyl benzene) has been studied and its stable conformation is reported to have coplanar carbon atoms. Reaction ofN-methyl-N-phenylhydrazine orN-phenylhydrazine with 3-phenyl-1-propyne is reported to yield indoles. 3-Phenyl-1-propyne is reported to react with styrene oxide and sodium azide, to afford β-hydroxytriazoles.3-Phenyl-1-propyne may be used as starting reagent in the synthesis of 4-phenyl-2-butyn-1-ol.

사양

동의어

Benzene, 2-propyn-1-yl- | Benzylacetylene | J-000403 | MFCD00134431 | (prop-2-yn-1-yl)benzene | 1-phenyl prop-2-yne | 3-phenyl-1-propyn | (2-Propynyl)benzene | PROPYNE, 3-PHENYL- | 2-Propynylbenzene # | AKOS015916347 | DTXCID3044172 | Propargylbenzene | D

사양 및 순도

≥96%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥96%

이름과 식별자

Pubchem Sid

508809096

정식 스마일

C#CCC1=CC=CC=C1

IUPAC Name

prop-2-ynylbenzene

InChIKey

NGKSKVYWPINGLI-UHFFFAOYSA-N

INCHI

1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2

이성체 SMILES

C#CCC1=CC=CC=C1

WGK 독일

3

PubChem CID

575753

분자량

116.16

Reaxy-Rn

1903008

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 굴절률: 1.53
• 발화점(°F): 125.6 °F
• 발화점(°C): 52°C(lit.)
• 끓는점(°C): 75°C/15mmHg(lit.)
• 분자량: 116.160 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 116.063 Da
• Monoisotopic Mass: 116.063 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 109.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1