Basic Information | Post buying leads | Suppliers | Cas Database |
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 | Hazard Symbols | Xi | |
Synonyms |
Methyl 4-bromo-3-hydroxybenzoate;4-Bromo-3-hydroxy-benzoic acid ; methyl ester;4-Bromo-3-hydroxybenzoic acid, methyl ester; |
Article Data | 27 |
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