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CAS No.: | 914397-60-7 |
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Name: | 3-(Carboxymethyl)benzeneboronic acid |
Molecular Structure: | |
Formula: | C8H9BO4 |
Molecular Weight: | 179.968 |
Synonyms: | 3-(Carboxymethyl)phenylboronic acid; |
Density: | 1.339 g/cm3 |
Boiling Point: | 433.768 °C at 760 mmHg |
Flash Point: | 216.136 °C |
Hazard Symbols: | Xi |
PSA: | 77.76000 |
LogP: | -1.00650 |
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This chemical is called Benzeneacetic acid, 3-borono-, and its systematic name is [3-(dihydroxyboranyl)phenyl]acetic acid. With the molecular formula of C8H9BO4, its molecular weight is 179.97. The CAS registry number of this chemical is 914397-60-7. Additionally, its product categories are Blocks; Boronic Acids.
Other characteristics of the Benzeneacetic acid, 3-borono- can be summarised as followings: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 77.76 Å2; (11)Index of Refraction: 1.571; (12)Molar Refractivity: 44.196 cm3; (13)Molar Volume: 134.436 cm3; (14)Polarizability: 17.52×10-24cm3; (15)Surface Tension: 58.784 dyne/cm; (16)Density: 1.339 g/cm3; (17)Flash Point: 216.136 °C; (18)Enthalpy of Vaporization: 72.707 kJ/mol; (19)Boiling Point: 433.768 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)Cc1cccc(c1)B(O)O
2.InChI: InChI=1/C8H9BO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
3.InChIKey: UQOJWKCPHDCNQS-UHFFFAOYAQ