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Methyl 4-borono-3-chlorobenzoate

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Name

Methyl 4-borono-3-chlorobenzoate

EINECS N/A
CAS No. 603122-80-1 Density 1.39 g/cm3
PSA 66.76000 LogP -0.19360
Solubility N/A Melting Point 140-142 °C
Formula C8H8BClO4 Boiling Point 386.643 °C at 760 mmHg
Molecular Weight 214.41 Flash Point 187.635 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 603122-80-1 (Methyl 4-borono-3-chlorobenzoate) Hazard Symbols IrritantXi
Synonyms

[2-Chloro-4-(methoxycarbonyl)phenyl]boronicacid;[2-Chloro-4-[(methyloxy)carbonyl]phenyl]boronic acid;

 

Methyl 4-borono-3-chlorobenzoate Specification

The CAS register number of Methyl 4-borono-3-chlorobenzoate is 603122-80-1. It also can be called as Benzoic acid,4-borono-3-chloro-, 1-methyl ester and the systematic name about this chemical is [2-chloro-4-(methoxycarbonyl)phenyl]boronic acid. The molecular formula about this chemical is C8H8BClO4 and molecular weight is 214.41. It belongs to the following product categories, such as Blocks; BoronicAcids and so on.

Physical properties about Methyl 4-borono-3-chlorobenzoate are: (1)ACD/LogP: 1.97; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 28; (5)ACD/BCF (pH 7.4): 14; (6)ACD/KOC (pH 5.5): 380; (7)ACD/KOC (pH 7.4): 193; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 66.76Å2; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 49.228 cm3; (14)Molar Volume: 154.242 cm3; (15)Polarizability: 19.516x10-24cm3; (16)Surface Tension: 51.256 dyne/cm; (17)Enthalpy of Vaporization: 67.041 kJ/mol; (18)Boiling Point: 386.643 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1ccc(cc1Cl)C(=O)OC
(2)InChI: InChI=1/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
(3)InChIKey: ITEQHBSWRMYSRP-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
(5)Std. InChIKey: ITEQHBSWRMYSRP-UHFFFAOYSA-N

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