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| CAS No.: | 42113-13-3 |
|---|---|
| Name: | 4-Hydroxy-3-methyl-benzoic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Methyl 4-hydroxy-3-methylbenzoate; |
| Density: | 1.169 g/cm3 |
| Melting Point: | 124-125℃ |
| Boiling Point: | 282.9 °C at 760 mmHg |
| Flash Point: | 122.2 °C |
| PSA: | 46.53000 |
| LogP: | 1.48720 |
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Specification
The 4-Hydroxy-3-methyl-benzoic acid methyl ester, with the CAS registry number of 42113-13-3, is also known as Benzoic acid, 4-hydroxy-3-methyl-, methyl ester. This chemical's molecular formula is C9H10O3 and molecular weight is 166.1739. What's more, its IUPAC name is Methyl 4-hydroxy-3-methylbenzoate.
Physical properties about 4-Hydroxy-3-methyl-benzoic acid methyl ester are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 34.39; (6)ACD/BCF (pH 7.4): 32.78; (7)ACD/KOC (pH 5.5): 437.83; (8)ACD/KOC (pH 7.4): 417.4; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 44.73 cm3; (15)Molar Volume: 142 cm3; (16)Surface Tension: 43.5 dyne/cm; (17)Density: 1.169 g/cm3; (18)Flash Point: 122.2 °C; (19)Enthalpy of Vaporization: 54.28 kJ/mol; (20)Boiling Point: 282.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00191 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ccc(O)c(c1)C
(2) InChI: InChI=1/C9H10O3/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5,10H,1-2H3
(3) InChIKey: QBMHMOKIFSCFCX-UHFFFAOYAC