CAS No.74386-13-3,4-BROMO-3-NITROPHENYLBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74386-13-3
Name:	4-BROMO-3-NITROPHENYLBORONIC ACID
Article Data:	5

Formula:	C₆H₅BBrNO₄
Molecular Weight:	245.825
Synonyms:	3-Nitro-4-bromobenzeneboronicacid;4-Bromo-3-nitrophenylboronic acid;
Density:	1.85 g/cm³
Melting Point:	213-216 °C
Boiling Point:	361.6 °C at 760 mmHg
Flash Point:	172.5 °C
Hazard Symbols:	Xi
PSA:	86.28000
LogP:	0.56030

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Specification

The systematic name of 4-Bromo-3-nitrophenylboronic acid is (4-bromo-3-nitrophenyl)boronic acid. With the CAS registry number 74386-13-3, it is also named as Boronic acid,(4-bromo-3-nitrophenyl)- (9CI). The product's categories are Blocks; Boronic Acids; Substituted Boronic Acids; Boronic Acid. In addition, its molecular formula is C₆H₅BBrNO₄and molecular weight is 245.82.

The other characteristics of 4-Bromo-3-nitrophenylboronic acid can be summarized as: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 15.09; (6)ACD/BCF (pH 7.4): 2.51; (7)ACD/KOC (pH 5.5): 238.29; (8)ACD/KOC (pH 7.4): 39.7; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 64.28 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 47.04 cm³; (15)Molar Volume: 132.2 cm³; (16)Polarizability: 18.64×10^-24cm³; (17)Surface Tension: 68 dyne/cm; (18)Density: 1.85 g/cm³; (19)Flash Point: 172.5 °C; (20)Melting Point: 213-216 °C; (21)Enthalpy of Vaporization: 64.09 kJ/mol; (22)Boiling Point: 361.6 °C at 760 mmHg; (23)Vapour Pressure: 7.34E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cc(ccc1Br)B(O)O
(2)InChI: InChI=1/C6H5BBrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
(3)InChIKey: ACFLUOVNZOLXAZ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C6H5BBrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
(5)Std. InChIKey: ACFLUOVNZOLXAZ-UHFFFAOYSA-N