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| CAS No.: | 536-66-3 |
|---|---|
| Name: | 4-Isopropylbenzoic acid |
| Article Data: | 137 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | Benzoicacid, p-isopropyl- (6CI,8CI);4-(1-Methylethyl)benzoic acid;4-Isopropylbenzoicacid;Cumic acid;Cuminic acid;p-Isopropylbenzoic acid; |
| EINECS: | 208-642-5 |
| Density: | 1.08g/cm3 |
| Melting Point: | 117-120 °C(lit.) |
| Boiling Point: | 271.8 °C at 760 mmHg |
| Flash Point: | 128.1 °C |
| Solubility: | sparingly soluble in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 2.50820 |
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Chemistry
Molecular Structure of 4-Isopropylbenzoic acid (CAS NO.536-66-3):
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IUPAC Name: 4-propan-2-ylbenzoic acid
Empirical Formula: C10H12O2
Molecular Weight: 164.2011
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 2
Polar Surface Area: 26.3 Å2
Index of Refraction: 1.535
Molar Refractivity: 47.36 cm3
Molar Volume: 152 cm3
Surface Tension: 40.8 dyne/cm
Density: 1.08 g/cm3
Flash Point: 128.1 °C
Enthalpy of Vaporization: 53.89 kJ/mol
Boiling Point: 271.8 °C at 760 mmHg
Vapour Pressure: 0.00308 mmHg at 25°C
EINECS: 208-642-5
Melting point: 117-120 °C(lit.)
Water Solubility: sparingly soluble
InChI
InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
Smiles
c1(C(C)C)ccc(C(O)=O)cc1
Product Categories: Acids and Derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 215, 1954. |
Safety Profile
Hazard Codes: 
Xi,
Xn
Risk Statements: 36/37/38-20/21/22
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: DH3850500
Specification
4-Isopropylbenzoic acid , with CAS number of 536-66-3, can be called 4-Isopropyl Benzoic Acid; Cuminic acid; 4-(1-Methylethyl)benzoic acid ; 4-(1-methylethyl)-benzoicaci; 4-(1-methylethyl)benzoicacid . It is a white crystalline powder. 4-Isopropylbenzoic acid (CAS NO.536-66-3) is used for pharmaceutical intermediates.