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

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Name

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

EINECS N/A
CAS No. 67853-03-6 Density 1.177 g/cm3
PSA 46.53000 LogP 0.96550
Solubility N/A Melting Point N/A
Formula C9H10O3 Boiling Point 296.5 °C at 760 mmHg
Molecular Weight 166.177 Flash Point 129.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 67853-03-6 (3-HYDROXYMETHYL-BENZOIC ACID METHYL ESTER) Hazard Symbols N/A
Synonyms

3-Hydroxymethylbenzoic acid methyl ester;

Article Data 28

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

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