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CAS No.: | 850568-07-9 |
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Name: | (2-CARBOXY-4-CHLORO)BENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C7H6BClO4 |
Molecular Weight: | 200.38 |
Synonyms: | 2-Carboxy-4-chlorobenzeneboronic acid; |
Density: | 1.552 g/cm3 |
Melting Point: | 300 °C |
Boiling Point: | 423.797 °C at 760 mmHg |
Flash Point: | 210.105 °C |
Hazard Symbols: | Xi |
Risk Codes: | 41 |
Safety: | 26-39 |
PSA: | 77.76000 |
LogP: | -0.28200 |
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The Benzoic acid,2-borono-5-chloro- (9CI), with the CAS registry number 850568-07-9, is also known as 2-Carboxy-4-chlorobenzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C7H6BClO4 and molecular weight is 200.38. What's more, its systematic name is called 5-Chloro-2-(dihydroxyboranyl)benzoic 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. You should keep it in a cold place.
Physical properties about Benzoic acid,2-borono-5-chloro- (9CI) are: (1) ACD/LogP: 1.59; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0; (4) Vapour Pressure: 0 mmHg at 25°C; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 4; (8) ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 77.76 Å2; (13) Index of Refraction: 1.604; (14) Molar Refractivity: 44.392 cm3; (15) Molar Volume: 129.114 cm3; (16) Surface Tension: 66.936 dyne/cm; (17) Density: 1.552 g/cm3; (18) Flash Point: 210.105 °C; (19) Enthalpy of Vaporization: 71.495 kJ/mol ; (20) Boiling Point: 423.797 °C at 760 mmHg; (21) Melting Point: 300 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1ccc(Cl)cc1C(O)=O
(2) InChI: InChI=1/C7H6BClO4/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,12-13H,(H,10,11)
(3) InChIKey: RENDEFHQQIYNJL-UHFFFAOYAN