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| CAS No.: | 62089-34-3 |
|---|---|
| Name: | 3-Methoxy-5-methylbenzoic acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | 3-Methoxy-5-methylbenzoic acid;Benzoic acid, 3-methoxy-5-methyl- |
| Density: | 1.168 g/cm3 |
| Melting Point: | 130-131 °C |
| Boiling Point: | 311.5 °C at 760 mmHg |
| Flash Point: | 127 °C |
| PSA: | 46.53000 |
| LogP: | 1.70180 |
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Specification
This chemical is called 3-Methoxy-5-methyl-benzoic acid, and its CAS registry number is 62089-34-3. With the molecular formula of C9H10O3, its molecular weight is 166.18.
Other characteristics of the 3-Methoxy-5-methyl-benzoic acid can be summarised as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/BCF (pH 5.5): 1.97; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 23.22; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 44.68 cm3; (14)Molar Volume: 142.2 cm3; (15)Polarizability: 17.71×10-24cm3; (16)Surface Tension: 42.7 dyne/cm; (17)Density: 1.168 g/cm3; (18)Flash Point: 127 °C; (19)Enthalpy of Vaporization: 58.33 kJ/mol; (20)Boiling Point: 311.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00024 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1cc(OC)cc(c1)C
2.InChI: InChI=1/C9H10O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-5H,1-2H3,(H,10,11)
3.InChIKey: ALUKWQVSCATDLJ-UHFFFAOYAH