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Benzoic acid, 3-hydroxy-4-(hydroxymethyl)-, methyl ester

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Name

Benzoic acid, 3-hydroxy-4-(hydroxymethyl)-, methyl ester

EINECS N/A
CAS No. 71780-40-0 Density 1.305 g/cm3
PSA 66.76000 LogP 0.67110
Solubility N/A Melting Point N/A
Formula C9H10O4 Boiling Point 331.8 °C at 760 mmHg
Molecular Weight 182.176 Flash Point 134.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 71780-40-0 (METHYL 3-HYDROXY-4-(HYDROXYMETHYL)BENZOATE) Hazard Symbols N/A
Synonyms

3-Hydroxy-4-(hydroxymethyl)benzoicacid methyl ester;

Article Data 10

Benzoic acid, 3-hydroxy-4-(hydroxymethyl)-, methyl ester 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 %.

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

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 %.

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

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

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