3-Phenyl-2-propyn-1-ol - CAS 1504-58-1

Catalog:	BB010542
Product Name:	3-Phenyl-2-propyn-1-ol
CAS:	1504-58-1
Synonyms:	3-phenylprop-2-yn-1-ol

Technical Data

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Computed Properties

IUPAC Name:	3-phenylprop-2-yn-1-ol
Description:	An phenylacetylene derivative with inhibitory effect on nitrification in soil. It has potential bactericidal and fungicidal activity.
Molecular Weight:	132.16
Molecular Formula:	C9H8O
Canonical SMILES:	C1=CC=C(C=C1)C#CCO
InChI:	InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
InChI Key:	NITUNGCLDSFVDL-UHFFFAOYSA-N
Boiling Point:	129-130 °C (10 mmHg)
Purity:	97.0 %
Density:	1.06 g/cm³
Appearance:	Clear colorless to yellow liquid
MDL:	MFCD00040914
LogP:	1.03040

Publication Number	Title	Priority Date
CN-113214069-A	Chiral 10-propargyl anthrone compound and synthesis method thereof	20210409
RU-2756762-C1	METHOD FOR PRODUCING ETHYL (2E)-5-PHENYLPENT-2-en-4-INOATE	20201119
CN-112158866-A	Preparation method of hydroxy alumina and catalyst thereof	20200904
CN-111774096-A	Catalyst modified by thiol ligand and preparation method and application thereof	20200714
CN-111822052-A	Preparation method of catalyst obtained by modifying palladium, catalyst and application	20200714

PMID	Publication Date	Title	Journal
21879772	20111020	Interaction of alcohols with 2-fluoro- and 4-fluorophenylacetylenes: infrared-optical double resonance spectroscopic and computational investigation	The journal of physical chemistry. A
21336396	20110407	Electrophilic chemistry of propargylic alcohols in imidazolium ionic liquids: propargylation of arenes and synthesis of propargylic ethers catalyzed by metallic triflates [Bi(OTf)3, Sc(OTf)3, Yb(OTf)3], TfOH, or B(C6F5)3	Organic & biomolecular chemistry
20485794	20100607	Intrinsic acidity and electrophilicity of gaseous propargyl/allenyl carbocations	Organic & biomolecular chemistry
16597374	20060401	Antioxidant properties of propargylamine derivatives: assessment of their ability to scavenge peroxynitrite	The Journal of pharmacy and pharmacology
16408954	20060120	Synthesis of a NO-releasing prodrug of rofecoxib	The Journal of organic chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.057514874
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	132.057514874
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4