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| CAS No.: | 850568-80-8 |
|---|---|
| Name: | (4-CHLORO-2-ETHOXYPHENYL)BORONIC ACID |
| Molecular Structure: | |
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| Formula: | C8H10BClO3 |
| Molecular Weight: | 200.43 |
| Synonyms: | Boronicacid, (4-chloro-2-ethoxyphenyl)- (9CI);(4-Chloro-2-ethoxyphenyl)boronic acid;2-Ethoxy-4-chlorophenylboronic acid; |
| Density: | 1.27 g/cm3 |
| Melting Point: | 154-158 °C |
| Boiling Point: | 354.7 °C at 760 mmHg |
| Flash Point: | 168.3 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 49.69000 |
| LogP: | 0.41850 |
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Specification
The systematic name of Boronic acid,B-(4-chloro-2-ethoxyphenyl)- is (4-chloro-2-ethoxyphenyl)boronic acid. With the CAS registry number 850568-80-8, it is also named as 2-Ethoxy-4-chlorophenylboronic acid. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C8H10BClO3 and its molecular weight is 200.43.
The other characteristics of Boronic acid,B-(4-chloro-2-ethoxyphenyl)- can be summarized as: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 88.18; (6)ACD/BCF (pH 7.4): 80.85; (7)ACD/KOC (pH 5.5): 858.92; (8)ACD/KOC (pH 7.4): 787.58; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 49.11 cm3; (15)Molar Volume: 157.1 cm3; (16)Polarizability: 19.46×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 168.3 °C; (20)Melting Point: 154-158 °C; (21)Enthalpy of Vaporization: 63.29 kJ/mol; (22)Boiling Point: 354.7 °C at 760 mmHg; (23)Vapour Pressure: 1.21E-05 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(OCC)c(B(O)O)cc1
(2)InChI: InChI=1/C8H10BClO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5,11-12H,2H2,1H3
(3)InChIKey: NIWJJDHZRLYASL-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H10BClO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5,11-12H,2H2,1H3
(5)Std. InChIKey: NIWJJDHZRLYASL-UHFFFAOYSA-N