Name: 3-Bromo-4-isobutoxybenzothioamide
SKU: 208665-96-7

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Basic Information

Molecular Structure:
CAS No.:	208665-96-7
Name:	3-Bromo-4-isobutoxybenzothioamide
Article Data:	2

Formula:	C₁₁H₁₄BrNOS
Molecular Weight:	288.20
Synonyms:	Benzenecarbothioamide, 3-bromo-4-(2-methylpropoxy)-;
Density:	1.398 g/cm³
Boiling Point:	370.783 °C at 760 mmHg
Flash Point:	178.043 °C
PSA:	67.34000
LogP:	3.81840

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Specification

The systematic name of 3-Bromo-4-isobutoxybenzothioamide is 3-bromo-4-isobutoxy-benzenecarbothioamide. With the CAS registry number 208665-96-7, it is also named as Benzenecarbothioamide, 3-bromo-4-(2-methylpropoxy)-. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C₁₁H₁₄BrNOS and molecular weight is 288.20.

The other characteristics of 3-Bromo-4-isobutoxybenzothioamide can be summarized as: (1)ACD/LogP: 3.73; (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): 462; (6)ACD/BCF (pH 7.4): 462; (7)ACD/KOC (pH 5.5): 2809; (8)ACD/KOC (pH 7.4): 2810; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 67.34 Å²; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 70.669 cm³; (15)Molar Volume: 206.087 cm³; (16)Polarizability: 28.015×10^-24cm³; (17)Surface Tension: 49.663 dyne/cm; (18)Density: 1.398 g/cm³; (19)Flash Point: 178.043 °C; (20)Enthalpy of Vaporization: 61.772 kJ/mol; (21)Boiling Point: 370.783 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)COc1ccc(cc1Br)C(=S)N
(2)InChI: InChI=1/C11H14BrNOS/c1-7(2)6-14-10-4-3-8(11(13)15)5-9(10)12/h3-5,7H,6H2,1-2H3,(H2,13,15)
(3)InChIKey: FLDZQWXTSSWIAK-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C11H14BrNOS/c1-7(2)6-14-10-4-3-8(11(13)15)5-9(10)12/h3-5,7H,6H2,1-2H3,(H2,13,15)
(5)Std. InChIKey: FLDZQWXTSSWIAK-UHFFFAOYSA-N