-
Name
3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 96
- EINECS
- CAS No. 913835-87-7
- Density 1.65g/cm3
- Solubility
- Melting Point 166-168
- Formula C8H8BBrO4
- Boiling Point 410.9 °C at 760 mmHg
- Molecular Weight 258.864
- Flash Point 202.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms 3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 96;3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID;3-BROMO-5-(METHOXYCARBONYL)PHENYLBORONIC ACID;METHYL 3-BORONO-5-BROMOBENZOATE;3-Bromo-5-(methoxycarbonyl)benzeneboronic acid 96%
- PSA 66.76000
- LogP -0.08450
Benzoicacid, 3-borono-5-bromo-, 1-methyl ester (9CI) Specification
The Benzoicacid, 3-borono-5-bromo-, 1-methyl ester (9CI), with CAS registry number 913835-87-7, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Bromides. It has the systematic name of (3-bromo-5-methoxycarbonyl-phenyl)boronic acid. And the chemical formula of this chemical is C8H8BBrO4.
Physical properties of Benzoicacid, 3-borono-5-bromo-, 1-methyl ester (9CI): (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 1.52; (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: 1.582; (10)Molar Refractivity: 52.12 cm3; (11)Molar Volume: 156.1 cm3; (12)Polarizability: 20.66×10-24cm3; (13)Surface Tension: 55.7 dyne/cm; (14)Density: 1.65 g/cm3; (15)Flash Point: 202.3 °C; (16)Enthalpy of Vaporization: 69.94 kJ/mol; (17)Boiling Point: 410.9 °C at 760 mmHg; (18)Vapour Pressure: 1.73E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)Br)C(=O)OC)(O)O
(2)InChI: InChI=1/C8H8BBrO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
(3)InChIKey: CJSWOALHLRQFNX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H8BBrO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
(5)Std. InChIKey: CJSWOALHLRQFNX-UHFFFAOYSA-N
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