CAS No.106291-80-9,METHYL 4-BROMO-3-HYDROXYBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	106291-80-9
Name:	METHYL 4-BROMO-3-HYDROXYBENZOATE
Article Data:	27

Formula:	C₈H₇BrO₃
Molecular Weight:	231.046
Synonyms:	Methyl 4-bromo-3-hydroxybenzoate;4-Bromo-3-hydroxy-benzoic acid ; methyl ester;4-Bromo-3-hydroxybenzoic acid, methyl ester;
Density:	1.627 g/cm³
Melting Point:	121-125 ºC
Boiling Point:	318 °C at 760 mmHg
Flash Point:	146.1 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant/Keep Cold; Xi:Irritant/Keep Cold;
PSA:	46.53000
LogP:	1.94130

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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