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499769-92-5

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Basic Information
CAS No.: 499769-92-5
Name: 3-BROMOTHIOPHENE-5-BORONIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 499769-92-5 (3-BROMOTHIOPHENE-5-BORONIC ACID)
Formula: C4H4BBrO2S
Molecular Weight: 206.856
Synonyms: 3-Bromothiophene-5-boronicacid;
Density: 1.879 g/cm3
Melting Point: 126.6℃
Boiling Point: 347.11 °C at 760 mmHg
Flash Point: 163.727 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 68.70000
LogP: 0.19040
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Specification

The Boronic acid,(4-bromo-2-thienyl)- (9CI), with the CAS registry number 499769-92-5, is also known as 3-Bromothiophene-5-boronicacid. It belongs to the product category of Boronic Acid. This chemical's molecular formula is C4H4BBrO2S and molecular weight is 206.8534. What's more, its systematic name is (4-Bromothiophen-2-yl)boronic acid.

Physical properties about Boronic acid,(4-bromo-2-thienyl)- (9CI) are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 285; (8)ACD/KOC (pH 7.4): 151; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.7 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 39.151 cm3; (15)Molar Volume: 110.075 cm3; (16)Polarizability: 15.521×10-24 cm3; (17)Surface Tension: 61.011 dyne/cm; (18)Density: 1.879 g/cm3; (19)Flash Point: 163.727 °C; (20)Enthalpy of Vaporization: 62.407 kJ/mol; (21)Boiling Point: 347.11 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1cc(Br)cs1
(2) InChI: InChI=1/C4H4BBrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2,7-8H
(3) InChIKey: JNBQQYFWHGVOBY-UHFFFAOYAS