CAS No.40258-72-8,METHYL 3-BROMO-4-HYDROXY-5-NITROBENZENECARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	40258-72-8
Name:	METHYL 3-BROMO-4-HYDROXY-5-NITROBENZENECARBOXYLATE

Formula:	C₈H₆BrNO₅
Molecular Weight:	276.043
Synonyms:	Methyl3-bromo-5-nitro-4-hydroxybenzoate;Methyl 5-bromo-4-hydroxy-3-nitrobenzoate;3-Bromo-4-hydroxy-5-nitro-benzoic acid methyl ester;methyl 3-bromo-4-hydroxy-5-nitrobenzenecarboxylate;
Density:	1.795 g/cm³
Melting Point:	131-133 °C
Boiling Point:	315.5 °C at 760 mmHg
Flash Point:	144.6 °C
Hazard Symbols:	Xi
PSA:	92.35000
LogP:	2.37270

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Specification

The Benzoicacid, 3-bromo-4-hydroxy-5-nitro-, methyl ester, with the CAS registry number 40258-72-8, is also known as 3-Bromo-4-hydroxy-5-nitro-benzoic acid methyl ester. This chemical's molecular formula is C₈H₆BrNO₅ and molecular weight is 276.04. What's more, its systematic name is methyl 3-bromo-4-hydroxy-5-nitrobenzoate.

Physical properties of Benzoicacid, 3-bromo-4-hydroxy-5-nitro-, methyl ester are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.47; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 92.35 Å²; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 54.14 cm³; (15)Molar Volume: 153.7 cm³; (16)Polarizability: 21.46×10^-24 cm³; (17)Surface Tension: 62.9 dyne/cm; (18)Density: 1.795 g/cm³; (19)Flash Point: 144.6 °C; (20)Enthalpy of Vaporization: 57.9 kJ/mol; (21)Boiling Point: 315.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000235 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Oc1c(cc(cc1Br)C(=O)OC)[N+]([O-])=O
(2)InChI: InChI=1/C8H6BrNO5/c1-15-8(12)4-2-5(9)7(11)6(3-4)10(13)14/h2-3,11H,1H3
(3)InChIKey: QVNQBMGIVJNPJH-UHFFFAOYAG