Name: METHYL-3-TERT-BUTYL-5-BROMO-BENZOATE
SKU: 560131-64-8

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Basic Information

Molecular Structure:
CAS No.:	560131-64-8
Name:	METHYL-3-TERT-BUTYL-5-BROMO-BENZOATE

Formula:	C₁₂H₁₅BrO₂
Molecular Weight:	271.154
Synonyms:	Methyl 3-bromo-5-tert-butylbenzoate;Methyl-3-tert-butyl-5-bromo-benzoate;
Density:	1.289 g/cm³
Boiling Point:	293.3 °C at 760 mmHg
Flash Point:	131.2 °C
PSA:	26.30000
LogP:	3.53320

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Specification

The Benzoic acid, 3-bromo-5-(1,1-dimethylethyl)-, methyl ester, with the CAS registry number 560131-64-8, is also known as Methyl-3-tert-butyl-5-bromo-benzoate. This chemical's molecular formula is C₁₂H₁₅BrO₂ and molecular weight is 271.15. What's more, its systematic name is methyl 3-bromo-5-tert-butylbenzoate.

Physical properties of Benzoic acid, 3-bromo-5-(1,1-dimethylethyl)-, methyl ester are: (1)ACD/LogP: 4.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.57; (4)ACD/LogD (pH 7.4): 4.57; (5)ACD/BCF (pH 5.5): 1737.3; (6)ACD/BCF (pH 7.4): 1737.3; (7)ACD/KOC (pH 5.5): 7256.04; (8)ACD/KOC (pH 7.4): 7256.04; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 64.1 cm³; (15)Molar Volume: 210.1 cm³; (16)Polarizability: 25.41×10^-24cm³; (17)Surface Tension: 34.8 dyne/cm; (18)Density: 1.289 g/cm³; (19)Flash Point: 131.2 °C; (20)Enthalpy of Vaporization: 53.28 kJ/mol; (21)Boiling Point: 293.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00174 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1)C(=O)OC)Br
(2)InChI: InChI=1S/C12H15BrO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3
(3)InChIKey: XKPPDPWHRHLELX-UHFFFAOYSA-N