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3-Chloro-1-phenyl-1-propyne

3-Chloro-1-phenyl-1-propyne - CAS 3355-31-5

Catalog:	BB021770
Product Name:	3-Chloro-1-phenyl-1-propyne
CAS:	3355-31-5
Synonyms:	3-chloroprop-1-ynylbenzene

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	3-chloroprop-1-ynylbenzene
Description:	3-Chloro-1-phenyl-1-propyne (CAS# 3355-31-5) is a useful research chemical compound.
Molecular Weight:	150.60
Molecular Formula:	C9H7Cl
Canonical SMILES:	C1=CC=C(C=C1)C#CCCl
InChI:	InChI=1S/C9H7Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChI Key:	RMPSZEZJKSUNKR-UHFFFAOYSA-N
Boiling Point:	221 °C at 760 mmHg
Purity:	95 %
Density:	1.095 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD06411085
LogP:	2.27690

Publication Number	Title	Priority Date
CN-113307726-A	Preparation method and application of propyne aryl ether compound	20210427
CN-110590627-A	Synthesis method of 3-aryl thiopropionamide derivative	20191011
AU-2018210393-A1	Inhibitors of the N-terminal domain of the androgen receptor	20170120
CA-3050255-A1	Inhibitors of the n-terminal domain of the androgen receptor	20170120
CN-110325508-A	The inhibitor of the N- terminal domains of androgen receptor	20170120

PMID	Publication Date	Title	Journal
20095583	20100219	Unexpected reactivity of o-nitrosophenol with RCH(2)Br: C-H bond cleavage and annulation to benzoxazoles and benzoxazines (R = Alkynyl)	Organic letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, 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:	150.0236279
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	150.0236279
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7