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| CAS No.: | 71780-40-0 |
|---|---|
| Name: | METHYL 3-HYDROXY-4-(HYDROXYMETHYL)BENZOATE |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C9H10O4 |
| Molecular Weight: | 182.176 |
| Synonyms: | 3-Hydroxy-4-(hydroxymethyl)benzoicacid methyl ester; |
| Density: | 1.305 g/cm3 |
| Boiling Point: | 331.8 °C at 760 mmHg |
| Flash Point: | 134.7 °C |
| PSA: | 66.76000 |
| LogP: | 0.67110 |
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- Total:7 Page 1 of 1 1
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Specification
This chemical is called Benzoic acid, 3-hydroxy-4-(hydroxymethyl)-, methyl ester, and its IUPAC name is methyl 3-hydroxy-4-(hydroxymethyl)benzoate. With the molecular formula of C9H10O4, its molecular weight is 182.17. The CAS registry number of this chemical is 71780-40-0.
Other characteristics of the Benzoic acid, 3-hydroxy-4-(hydroxymethyl)-, methyl ester can be summarised as followings: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 2.03; (6)ACD/BCF (pH 7.4): 1.99; (7)ACD/KOC (pH 5.5): 57.69; (8)ACD/KOC (pH 7.4): 56.74; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 46.35 cm3; (15)Molar Volume: 139.5 cm3; (16)Polarizability: 18.37×10-24cm3; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.305 g/cm3; (19)Flash Point: 134.7 °C; (20)Enthalpy of Vaporization: 59.73 kJ/mol; (21)Boiling Point: 331.8 °C at 760 mmHg; (22)Vapour Pressure: 7.9E-05 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-hydroxy-4-(hydroxymethyl)-, methyl ester could be obtained by the reactants of methanol, carbon monoxide and 2-hydroxymethyl-5-iodo-phenol. This reaction needs the reagents of Pd(OAc)2, Et3N. The yield is 70 %.
-, methyl ester.jpg)
Uses of this chemical: The Benzoic acid, 3-hydroxy-4-(hydroxymethyl)-, methyl ester could react with triphenylphosphonium bromide to obtain the (2-hydroxy-4-methoxycarbonyl-benzyl)-triphenyl-phosphonium; bromide. This reaction needs the solvent of acetonitrile. The yield is 91 %.
-, methyl ester(1).jpg)
You can still convert the following datas into molecular structure:
1.SMILES: OCc1ccc(cc1O)C(=O)O
2.InChI: InChI=1/C9H10O4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,10-11H,5H2,1H3
3.InChIKey: IPKROFXTOPMVEF-UHFFFAOYAR