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CAS No.: | 52328-48-0 |
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Name: | 4-tert-Butyl-2-methoxybenzoic acid |
Molecular Structure: | |
Formula: | C12H16O3 |
Molecular Weight: | 208.257 |
Synonyms: | 2-Methoxy-4-tert-butylbenzoicacid; |
Density: | 1.081 g/cm3 |
Boiling Point: | 314.183 °C at 760 mmHg |
Flash Point: | 115.483 °C |
PSA: | 46.53000 |
LogP: | 2.69090 |
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This chemical has the systematic name 4-tert-Butyl-2-methoxybenzoic acid. With the CAS registry number 52328-48-0, it's also called Benzoic acid,4-(1,1-dimethylethyl)-2-methoxy-. Its molecular formula is C12H16O3 and its molecular weight is 208.25.
The properties of the chemical are: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 76; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 58.249 cm3; (15)Molar Volume: 192.653 cm3; (16)Polarizability: 23.092×10-24cm3; (17)Surface Tension: 36.679 dyne/cm; (18)Density: 1.081 g/cm3; (19)Flash Point: 115.483 °C; (20)Enthalpy of Vaporization: 58.631 kJ/mol; (21)Boiling Point: 314.183 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1C(O)=O)C(C)(C)C
(2)InChI: InChI=1/C12H16O3/c1-12(2,3)8-5-6-9(11(13)14)10(7-8)15-4/h5-7H,1-4H3,(H,13,14)
(3)InChIKey: PUENGTBOCOAFKL-UHFFFAOYAV