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CAS No.: | 850568-10-4 |
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Name: | 3-BORONOBENZOTHIOAMIDE |
Molecular Structure: | |
Formula: | C7H8BNO2S |
Molecular Weight: | 181.02 |
Synonyms: | Boronicacid, [3-(aminothioxomethyl)phenyl]- (9CI); |
Density: | 1.36 g/cm3 |
Melting Point: | 188-192 °C |
Boiling Point: | 420.2 °C at 760 mmHg |
Flash Point: | 207.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
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The Boronic acid,B-[3-(aminothioxomethyl)phenyl]-, with the CAS registry number 850568-10-4, is also known as 3-Boronobenzothioamide. It belongs to the product categories of Blocks; BoronicAcids. This chemical's molecular formula is C7H8BNO2S and molecular weight is 181.02. What's more, its systematic name is called (3-Carbamothioylphenyl)boronic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Boronic acid,B-[3-(aminothioxomethyl)phenyl]- are: (1) ACD/LogP: 0.86; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.86; (4) ACD/LogD (pH 7.4): 0.71; (5) #H bond acceptors: 3; (6) #H bond donors: 4; (7) #Freely Rotating Bonds: 4; (8) Polar Surface Area: 98.57 Å2; (9) Index of Refraction: 1.656; (10) Molar Refractivity: 48.65 cm3; (11) Molar Volume: 132.3 cm3; (12) Surface Tension: 72.6 dyne/cm; (13) Density: 1.36 g/cm3; (14) Flash Point: 207.9 °C; (15) Enthalpy of Vaporization: 71.06 kJ/mol; (16) Boiling Point: 420.2 °C at 760 mmHg; (17) Vapour Pressure: 8.2E-08 mmHg at 25 °C; (18) Melting Point: 188-192 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cccc(c1)C(=S)N)(O)O
(2) InChI: InChI=1/C7H8BNO2S/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4,10-11H,(H2,9,12)
(3) InChIKey: ZPKLUYJBCAHWIW-UHFFFAOYAT