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| CAS No.: | 4476-28-2 |
|---|---|
| Name: | 4-ISOPROPYLPHENYLACETIC ACID |
| Molecular Structure: | |
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | p-Cymene-7-carboxylicacid (6CI,8CI);2-(4-Isopropylphenyl)acetic acid;p-Isopropylphenylacetic acid; |
| EINECS: | 224-755-2 |
| Density: | 1.067 g/cm3 |
| Melting Point: | 51-52 ºC |
| Boiling Point: | 295 °C at 760 mmHg |
| Flash Point: | 192.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 2.43710 |
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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 %.
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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)