CAS No.213598-10-8,METHYL 3-BROMO-4-ISOPROPOXYBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	213598-10-8
Name:	METHYL 3-BROMO-4-ISOPROPOXYBENZOATE
Article Data:	10

Formula:	C₁₁H₁₃BrO₃
Molecular Weight:	273.126
Synonyms:	Methyl3-bromo-4-isopropoxybenzoate;
Density:	1.359 g/cm³
Boiling Point:	321.561 °C at 760 mmHg
Flash Point:	148.275 °C
PSA:	35.53000
LogP:	3.02290

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Specification

The Benzoicacid, 3-bromo-4-(1-methylethoxy)-, methyl ester, with CAS registry number 213598-10-8, has the systematic name of methyl 3-bromo-4-(propan-2-yloxy)benzoate. Besides this, it is also called Methyl 3-bromo-4-isopropoxybenzoate. And the chemical formula of this chemical is C₁₁H₁₃BrO₃.

Physical properties of Benzoicacid, 3-bromo-4-(1-methylethoxy)-, methyl ester: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 338; (6)ACD/BCF (pH 7.4): 338; (7)ACD/KOC (pH 5.5): 2248; (8)ACD/KOC (pH 7.4): 2248; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 61.619 cm³; (15)Molar Volume: 200.903 cm³; (16)Polarizability: 24.428×10^-24cm³; (17)Surface Tension: 37.224 dyne/cm; (18)Density: 1.359 g/cm³; (19)Flash Point: 148.275 °C; (20)Enthalpy of Vaporization: 56.333 kJ/mol; (21)Boiling Point: 321.561 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1OC(C)C)C(=O)OC
(2)InChI: InChI=1/C11H13BrO3/c1-7(2)15-10-5-4-8(6-9(10)12)11(13)14-3/h4-7H,1-3H3
(3)InChIKey: HVUYIEIHXSRIFZ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C11H13BrO3/c1-7(2)15-10-5-4-8(6-9(10)12)11(13)14-3/h4-7H,1-3H3
(5)Std. InChIKey: HVUYIEIHXSRIFZ-UHFFFAOYSA-N