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247186-51-2

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Basic Information
CAS No.: 247186-51-2
Name: TERT-BUTYL 4-BROMO-3-METHOXYBENZOATE 98
Article Data: 1
Molecular Structure:
Molecular Structure of 247186-51-2 (TERT-BUTYL 4-BROMO-3-METHOXYBENZOATE 98)
Formula: C12H15BrO3
Molecular Weight: 287.153
Synonyms: TERT-BUTYL 4-BROMO-3-METHOXYBENZOATE 98;tert-Butyl 4-bromo-3-methoxybenzoate 98%
Density: 1.322 g/cm3
Melting Point: 88-90 °C
Boiling Point: 337.1 °C at 760 mmHg
Flash Point: 157.7 °C
Hazard Symbols: IrritantXi
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Specification

The Benzoic acid,4-bromo-3-methoxy-, 1,1-dimethylethyl ester is an organic compound with the formula C12H15BrO3. The systematic name of this chemical is tert-butyl 4-bromo-3-methoxy-benzoate. With the CAS registry number 247186-51-2, the product's categories are Blocks; Bromides; Carboxes.

Physical properties about Benzoic acid,4-bromo-3-methoxy-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 3.86; (2)ACD/LogD (pH 5.5): 3.86; (3)ACD/LogD (pH 7.4): 3.86; (4)#H bond acceptors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.522; (8)Molar Refractivity: 66.25 cm3; (9)Molar Volume: 217 cm3; (10)Polarizability: 26.26×10-24cm3; (11)Surface Tension: 36.5 dyne/cm; (12)Density: 1.322 g/cm3; (13)Flash Point: 157.7 °C; (14)Enthalpy of Vaporization: 58.03 kJ/mol; (15)Boiling Point: 337.1 °C at 760 mmHg; (16)Vapour Pressure: 0.000107 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)c1ccc(c(c1)OC)Br
(2)InChI: InChI=1/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-9(13)10(7-8)15-4/h5-7H,1-4H3
(3)InChIKey: QVCCBRWZXNOFCC-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-9(13)10(7-8)15-4/h5-7H,1-4H3
(5)Std. InChIKey: QVCCBRWZXNOFCC-UHFFFAOYSA-N