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CAS No.: | 4191-73-5 |
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Name: | Isopropylparaben |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C10H12O3 |
Molecular Weight: | 180.203 |
Synonyms: | Benzoicacid, p-hydroxy-, isopropyl ester (6CI,7CI,8CI);4-Hydroxybenzoic acidisopropyl ester;Isopropyl 4-hydroxybenzoate;Isopropyl p-hydroxybenzoate;p-Hydroxybenzoic acid isopropyl ester;propan-2-yl 4-hydroxybenzoate;benzoic acid, 4-hydroxy-, 1-methylethyl ester;Benzoic acid, 4-hydroxy-, 1-methylethyl ester (9CI);isopropyl 4-hydroxybenzoate;Isopropylhydroxybenzoate; |
EINECS: | 224-069-3 |
Density: | 1.132 g/cm3 |
Melting Point: | 84-86 °C |
Boiling Point: | 286.9 °C at 760 mmHg |
Flash Point: | 120.4 °C |
Solubility: | 1.204g/L |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
The Benzoic acid,4-hydroxy-, 1-methylethyl ester, with the CAS registry number 4191-73-5 and EINECS registry number 224-069-3, has the systematic name and IUPAC name of propan-2-yl 4-hydroxybenzoate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C10H12O3. What's more, it should be stored at 0-6°C.
The characteristics of Benzoic acid,4-hydroxy-, 1-methylethyl ester are as followings: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 71.5; (6)ACD/BCF (pH 7.4): 65.06; (7)ACD/KOC (pH 5.5): 739.23; (8)ACD/KOC (pH 7.4): 672.67; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 49.13 cm3; (15)Molar Volume: 159.1 cm3; (16)Polarizability: 19.47×10-24cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.132 g/cm3; (19)Flash Point: 120.4 °C; (20)Enthalpy of Vaporization: 54.72 kJ/mol; (21)Boiling Point: 286.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00148 mmHg at 25°C.
Uses of Benzoic acid,4-hydroxy-, 1-methylethyl ester: It can react with 1-bromo-4-methyl-benzene to produce 4-p-tolyloxy-benzoic acid isopropyl ester. The reaction time is 47 hours with temperature of 120°C, and the yield is about 51%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)C)c1ccc(O)cc1
(2)InChI: InChI=1/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
(3)InChIKey: CMHMMKSPYOOVGI-UHFFFAOYAU
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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mouse | LD50 | subcutaneous | 1900mg/kg (1900mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 128, Pg. 135, 1960 |