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| CAS No.: | 192810-12-1 |
|---|---|
| Name: | METHYL 5-BROMO-3-HYDROXYBENZOATE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C8H7BrO3 |
| Molecular Weight: | 231.046 |
| Synonyms: | 3-Bromo-5-hydroxy-benzoic acid methyl ester;Methyl 3-bromo-5-hydroxy-benzoate; |
| Density: | 1.628 g/cm3 |
| Melting Point: | 130-135℃ |
| Boiling Point: | 331.251 °C at 760 mmHg |
| Flash Point: | 154.135 °C |
| Solubility: | Slightly soluble in water. |
| PSA: | 46.53000 |
| LogP: | 1.94130 |
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Specification
The Benzoic acid, 3-bromo-5-hydroxy-, methyl ester, with the CAS registry number 192810-12-1, is also known as 3-Bromo-5-hydroxy-benzoic acid methyl ester. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C8H7BrO3 and molecular weight is 231.04. What's more, its systematic name is methyl 3-bromo-5-hydroxy-benzoate.
Physical properties of Benzoic acid, 3-bromo-5-hydroxy-, methyl ester are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.968; (4)ACD/LogD (pH 7.4): 1.903; (5)ACD/BCF (pH 5.5): 18.434; (6)ACD/BCF (pH 7.4): 15.878; (7)ACD/KOC (pH 5.5): 280.086; (8)ACD/KOC (pH 7.4): 241.256; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 47.598 cm3; (15)Molar Volume: 141.941 cm3; (16)Polarizability: 18.869×10-24cm3; (17)Surface Tension: 50.101 dyne/cm; (18)Density: 1.628 g/cm3; (19)Flash Point: 154.135 °C; (20)Enthalpy of Vaporization: 59.668 kJ/mol; (21)Boiling Point: 331.251 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(cc(c1)Br)O
(2)InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,1H3
(3)InChIKey: KRTBWIIGEJIUSA-UHFFFAOYSA-N