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Benzoic acid, 4-bromo-3-hydroxy-, methyl ester

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Name

Benzoic acid, 4-bromo-3-hydroxy-, methyl ester

EINECS N/A
CAS No. 106291-80-9 Density 1.627 g/cm3
PSA 46.53000 LogP 1.94130
Solubility N/A Melting Point 121-125 ºC
Formula C8H7BrO3 Boiling Point 318 °C at 760 mmHg
Molecular Weight 231.046 Flash Point 146.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant/Keep Cold;
Molecular Structure Molecular Structure of 106291-80-9 (METHYL 4-BROMO-3-HYDROXYBENZOATE) Hazard Symbols IrritantXi
Synonyms

Methyl 4-bromo-3-hydroxybenzoate;4-Bromo-3-hydroxy-benzoic acid ; methyl ester;4-Bromo-3-hydroxybenzoic acid, methyl ester;

Article Data 27

Benzoic acid, 4-bromo-3-hydroxy-, methyl ester Specification

The Benzoic acid, 4-bromo-3-hydroxy-, methyl ester, with the CAS registry number 106291-80-9, is also known as 4-Bromo-3-hydroxybenzoic acid, methyl ester. It belongs to the product categories of Blocks; Bromides; Carboxes. This chemical's molecular formula is C8H7BrO3 and molecular weight is 231.04. What's more, its systematic name is methyl 4-bromo-3-hydroxybenzoate.

Physical properties of Benzoic acid, 4-bromo-3-hydroxy-, methyl ester are: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 86.9; (6)ACD/BCF (pH 7.4): 54.33; (7)ACD/KOC (pH 5.5): 848.44; (8)ACD/KOC (pH 7.4): 530.48; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 47.59 cm3; (15)Molar Volume: 141.9 cm3; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.627 g/cm3; (18)Flash Point: 146.1 °C; (19)Enthalpy of Vaporization: 58.17 kJ/mol; (20)Boiling Point: 318 °C at 760 mmHg; (21)Vapour Pressure: 0.0002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=C(C=C1)Br)O
(2)InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
(3)InChIKey: VYOFPLOREOHCDP-UHFFFAOYSA-N

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