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| CAS No.: | 67853-03-6 |
|---|---|
| Name: | 3-HYDROXYMETHYL-BENZOIC ACID METHYL ESTER |
| Article Data: | 28 |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | 3-Hydroxymethylbenzoic acid methyl ester; |
| Density: | 1.177 g/cm3 |
| Boiling Point: | 296.5 °C at 760 mmHg |
| Flash Point: | 129.9 °C |
| PSA: | 46.53000 |
| LogP: | 0.96550 |
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- Total:16 Page 1 of 1 1
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Specification
The Benzoic acid, 3-(hydroxymethyl)-, methyl ester, with the CAS registry number 67853-03-6, is also known as 3-Hydroxymethylbenzoic acid methyl ester. This chemical's molecular formula is C9H10O3 and molecular weight is 166.1739. What's more, both its IUPAC name and systematic name are the same which is called Methyl 3-(hydroxymethyl)benzoate.
Physical properties about Benzoic acid, 3-(hydroxymethyl)-, methyl ester are: (1)ACD/LogP: 1.01; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.01; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 3.46; (6)ACD/BCF (pH 7.4): 3.46; (7)ACD/KOC (pH 5.5): 84.66; (8)ACD/KOC (pH 7.4): 84.66; (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: 1.542; (14)Molar Refractivity: 44.47 cm3; (15)Molar Volume: 141.1 cm3; (16)Polarizability: 17.63×10-24 cm3; (17)Surface Tension: 45 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 129.9 °C; (20)Enthalpy of Vaporization: 56.63 kJ/mol; (21)Boiling Point: 296.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000645 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1cc(ccc1)CO
(2) InChI: InChI=1/C9H10O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3
(3) InChIKey: FGOQWQMPNSYDBL-UHFFFAOYAB