Chemical Properties of 3,4-Methylenedioxyphenylacetonitrile (CAS 4439-02-5)

3,4-Methylenedioxyphenylacetonitrile

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InChI
InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
InChI Key
ZQPBOYASBNAXOZ-UHFFFAOYSA-N
Formula
C9H7NO2
SMILES
N#CCc1ccc2c(c1)OCO2
Molecular Weight1
161.16
CAS
4439-02-5
Other Names
  • 1,3-Benzodioxole-5-acetonitrile
Sources

Physical Properties

Property Value Unit Source
Δf 147.45 kJ/mol Joback Calculated Property
Δfgas -21.48 kJ/mol Joback Calculated Property
Δfus 26.86 kJ/mol Joback Calculated Property
Δvap 58.95 kJ/mol Joback Calculated Property
logPoct/wat 1.48 Crippen Calculated Property
Pc 3624.61 kPa Joback Calculated Property
Tboil 609.35 K Joback Calculated Property
Tc 850.60 K Joback Calculated Property
Tfus 382.96 K Joback Calculated Property
Vc 0.46 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 276.72 J/mol×K 609.35 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-CN 1
-O- (ring) 2
=CH- (ring) 3
=C< (ring) 3
-CH2- 1
-CH2- (ring) 1

Similar Compounds

1,3-Benzodioxole, 5-(2-propenyl)-. 1,3-Benzodioxole, 5-propyl-. Benzeneacetonitrile, 3,4-dimethoxy-. Homarylamine. 1,3-benzodioxole-5-propionaldehyde. 3,4-Methylenedioxyphenylacetic acid. 3,4-Methylenedioxyphenyl acetone. 3-Ethoxy-4-methoxyphenylacetonitrile. Tenamfetamine. «alpha»-Methyl-3,4-(methylenedioxy)phenethylamine hydrochloride. Tenamfetamine. Benzeneacetonitrile, 3,4-diethoxy-. 3-Ethoxy-4-hydroxyphenylacetonitrile. 1,3-Benzodioxole-5-propanal, .alpha.-methyl-. .BETA.(3,4-methylenedioxyphenyl)propionic acid.

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