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| CAS No.: | 90111-58-3 |
|---|---|
| Name: | 4-CARBOXYMETHYL-PHENYLBORONIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H9BO4 |
| Molecular Weight: | 179.968 |
| Synonyms: | 4-CARBOXYMETHYL-PHENYLBORONIC ACID;[4-(DIHYDROXYBORYL)PHENYL]ACETIC ACID;2-(4-Boronophenyl)acetic acid;4-Acetic acid-benzeneboronic acid;4-(Carboxymethyl)benzeneboronic acid;4-Boronophenylacetic acid;4-Boronophenylacetic acid, (4-Boronophenyl)acetic acid |
| Density: | 1.339 g/cm3 |
| Boiling Point: | 416.067 °C at 760 mmHg |
| Flash Point: | 205.43 °C |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 77.76000 |
| LogP: | -1.00650 |
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- Total:32 Page 1 of 1 1
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Specification
The 4-(Carboxymethyl)phenylboronic acid, with CAS registry number 90111-58-3, has the systematic name of [4-(dihydroxyboranyl)phenyl]acetic acid. Besides this, it is also called Benzeneacetic acid, 4-borono-. And the chemical formula of this chemical is C8H9BO4.
Physical properties of 4-(Carboxymethyl)phenylboronic acid: (1)ACD/LogP: 0.41; (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)Enthalpy of Vaporization: 70.56 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc1ccc(cc1)B(O)O
(2)InChI: InChI=1/C8H9BO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
(3)InChIKey: NFGJQVPDPIGBJE-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H9BO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
(5)Std. InChIKey: NFGJQVPDPIGBJE-UHFFFAOYSA-N