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4-Isopropylphenylacetic acid

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Name

4-Isopropylphenylacetic acid

EINECS 224-755-2
CAS No. 4476-28-2 Density 1.067 g/cm3
PSA 37.30000 LogP 2.43710
Solubility N/A Melting Point 51-52 ºC
Formula C11H14O2 Boiling Point 295 °C at 760 mmHg
Molecular Weight 178.231 Flash Point 192.1 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4476-28-2 (4-ISOPROPYLPHENYLACETIC ACID) Hazard Symbols IrritantXi
Synonyms

p-Cymene-7-carboxylicacid (6CI,8CI);2-(4-Isopropylphenyl)acetic acid;p-Isopropylphenylacetic acid;

Article Data 21

4-Isopropylphenylacetic acid Specification

The CAS register number of 4-Isopropylphenylacetic acid is 4476-28-2. It also can be called as Benzeneacetic acid, 4-(1-methylethyl)- and the systematic name about this chemical is 2-(4-propan-2-ylphenyl)acetic acid.

Physical properties about 4-Isopropylphenylacetic acid are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 6.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 59.32; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 51.55 cm3; (15)Molar Volume: 166.9 cm3; (16)Surface Tension: 40.3 dyne/cm; (17)Density: 1.067 g/cm3; (18)Flash Point: 192.1 °C; (19)Enthalpy of Vaporization: 56.47 kJ/mol; (20)Boiling Point: 295 °C at 760 mmHg; (21)Vapour Pressure: 0.00071 mmHg at 25°C.

Preparation of 4-Isopropylphenylacetic acid: this chemical can be prepared by (4-isopropyl-phenyl)-acetonitrile. This reaction needs reagent acetic acid. The reaction time is 5 hours. The yield is 62 %.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. People must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)Cc1ccc(cc1)C(C)C
2.InChI: InChI=1/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) 
3.InChIKey: RERBQXVRXYCGLT-UHFFFAOYAC
4.Std. InChI: InChI=1S/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

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