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Name
2-CHLORO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 98
- EINECS
- CAS No. 913835-92-4
- Density 1.39 g/cm3
- Solubility
- Melting Point 230-232°C
- Formula C8H8BClO4
- Boiling Point 386.8 °C at 760 mmHg
- Molecular Weight 214.413
- Flash Point 187.7 °C
- Transport Information
- Appearance
- Safety 45
- Risk Codes 25
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms 2-CHLORO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID;2-CHLORO-5-(METHOXYCARBONYL)PHENYLBORONIC ACID;METHYL 3-BORONO-4-CHLOROBENZOATE;2-CHLORO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 98;2-Chloro-5-(methoxycarbonyl)benzeneboronic acid 98%
- PSA 66.76000
- LogP -0.19360
Benzoicacid, 3-borono-4-chloro-, 1-methyl ester (9CI) Specification
The Benzoicacid, 3-borono-4-chloro-, 1-methyl ester (9CI), with CAS registry number 913835-92-4, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Aryl; (4)Organoborons. It has the systematic name of (2-chloro-5-methoxycarbonyl-phenyl)boronic acid. And the chemical formula of this chemical is C8H8BClO4.
Physical properties of Benzoicacid, 3-borono-4-chloro-, 1-methyl ester (9CI): (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 1.85; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 66.76 Å2; (9)Index of Refraction: 1.551; (10)Molar Refractivity: 49.22 cm3; (11)Molar Volume: 154.2 cm3; (12)Polarizability: 19.51×10-24cm3; (13)Surface Tension: 51.2 dyne/cm; (14)Enthalpy of Vaporization: 67.06 kJ/mol; (15)Vapour Pressure: 1.12E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(ccc1Cl)C(=O)OC)(O)O
(2)InChI: InChI=1/C8H8BClO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
(3)InChIKey: LZMDHZSRUQKDFI-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
(5)Std. InChIKey: LZMDHZSRUQKDFI-UHFFFAOYSA-N
Related Products
- Benzoicacid, 2-[(2-hydroxyphenyl)phenylmethyl]-
- Benzoicacid, 2-[[(2-chlorophenyl)amino]carbonyl]-
- Benzoicacid, 2-hydroxy-4-(phenylmethoxy)-
- Benzoicacid, 2-hydroxy-4-isothiocyanato-
- Benzoicacid, 2-hydroxy-5-methoxy-, methyl ester
- Benzoicacid, 3-amino-4-(methylamino)-
- Benzoicacid, 3-amino-4-methyl-2-nitro-
- Benzoicacid, 3-amino-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-
- Benzoicacid, 3-amino-5-hydroxy-, methyl ester
- Benzoicacid, 3-borono-4-chloro-, 1-ethyl ester (9CI)
- 913835-93-5
- 913835-94-6
- 913835-95-7
- 913835-96-8
- 913835-98-0
- 913835-99-1
- 913836-00-7
- 913836-01-8
- 913836-03-0
- 913836-04-1
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