Phenylacetylene

CAS: 536-74-3 · C8H6

2D Structure

Loading 3D structure...

CAS Registry Number

536-74-3

SMILES

C#Cc1ccccc1

InChI Key

UEXCJVNBTNXOEH-UHFFFAOYSA-N

InChI

InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	102.14 g/mol	CAS Common Chemistry
	102.13599999999998 g/mol	RDKit
	102.136 g/mol	RDKit
Density	0.93 g/cm³	CAS Common Chemistry
	0.9303 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Phenylacetylene	CAS Common Chemistry
Boiling Point	143 °C	CAS Common Chemistry
Canonical SMILES	C#CC=1C=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H	CAS Common Chemistry
InChI Key	InChIKey=UEXCJVNBTNXOEH-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-44.8 °C	CAS Common Chemistry
Name	Phenylacetylene	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	1.6679000000000002	RDKit
	1.6679	RDKit
Molar Refractivity	34.377 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	102.046950192 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 102.14 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)