Name: 4-Isopropylphenylacetonitrile
SKU: 4395-87-3

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Basic Information

Molecular Structure:
CAS No.:	4395-87-3
Name:	4-Isopropylphenylacetonitrile
Article Data:	13

Formula:	C₁₁H₁₃N
Molecular Weight:	159.231
Synonyms:	4-Isopropylphenylacetonitrile, 98+%;Benzeneacetonitrile, 4-(1-methylethyl)- (9CI);2-(4-isopropylphenyl)acetonitrile;2-(4-propan-2-ylphenyl)ethanenitrile;
Density:	0.96 g/cm³
Boiling Point:	261.1 °C at 760 mmHg
Flash Point:	117.5 °C
Hazard Symbols:	Xi
Risk Codes:	20/21/22
Safety:	23-24/25
Transport Information:	UN 3276
PSA:	23.79000
LogP:	2.87608

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Specification

The CAS register number of 4-Isopropylphenylacetonitrile is 4395-87-3. It also can be called as 2-(4-isopropylphenyl)acetonitrile and the systematic name about this chemical is [4-(propan-2-yl)phenyl]acetonitrile. The molecular formula about this chemical is C₁₁H₁₃N and the molecular weight is 159.23. It belongs to the following product categories which include ISOPROPYL; C₁₀ to C₂₇; Cyanides/Nitriles; Nitrogen Compounds and so on.

Physical properties about 4-Isopropylphenylacetonitrile are: (1)ACD/LogP: 2.79; (2)ACD/LogD (pH 5.5): 2.79; (3)ACD/LogD (pH 7.4): 2.79; (4)ACD/BCF (pH 5.5): 77.4; (5)ACD/BCF (pH 7.4): 77.4; (6)ACD/KOC (pH 5.5): 782.65; (7)ACD/KOC (pH 7.4): 782.65; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 23.79 Å²; (11)Index of Refraction: 1.514; (12)Molar Refractivity: 49.9 cm³; (13)Molar Volume: 165.7 cm³; (14)Polarizability: 19.78x10^-24cm³; (15)Surface Tension: 36.4 dyne/cm; (16)Density: 0.96 g/cm³; (17)Flash Point: 117.5 °C; (18)Enthalpy of Vaporization: 49.88 kJ/mol; (19)Boiling Point: 261.1 °C at 760 mmHg; (20)Vapour Pressure: 0.0118 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-isopropyl-benzyl alcohol. The yield is about 67%.

Uses of 4-Isopropylphenylacetonitrile: it can be used to produce (4-isopropyl-phenyl)-acetic acid. This reaction will need reagent of aqueous sulfuric acid.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, do not breathe vapour and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(cc1)C(C)C
(2)InChI: InChI=1/C11H13N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7H2,1-2H3
(3)InChIKey: RIPHZOPMCRSGSI-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H13N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7H2,1-2H3
(5)Std. InChIKey: RIPHZOPMCRSGSI-UHFFFAOYSA-N