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Home> Hot Product Listed B   > Boronic acid,B-(5-bromo-2-fluoro-3-methylphenyl)-
125971-95-1 structure

Boronic acid,B-(5-bromo-2-fluoro-3-methylphenyl)-

CAS No.:125971-95-1
Molecular Weight:654.81
Molecular Formula:C9H6BRFO (isomer)
Properties
Melting Point
144-148℃
Boiling Point
463.2°C at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.589
Flash Point
169°C
Alpha
6.5 o (C=1, CHLOROFORM)
Safety and Handling
Specification

The 5-Bromo-2-fluoro-3-methylphenylboronic acid with the CAS number 957120-61-5 is also called Boronic acid,B-(5-bromo-2-fluoro-3-methylphenyl)-. Its molecular formula is C7H7BBrFO2. This chemical belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Bromides; (4)Fluoro Compounds.

The properties of the 5-Bromo-2-fluoro-3-methylphenylboronic acid are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.53; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 40.46Å2; (9)Index of Refraction: 1.562; (10)Molar Refractivity: 45.74 cm3; (11)Molar Volume: 141 cm3; (12)Polarizability: 18.13×10-24cm3; (13)Surface Tension: 46.5 dyne/cm; (14)Enthalpy of Vaporization: 62.25 kJ/mol; (15)Vapour Pressure: 2.28×10-5 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1F)C)Br)(O)O
(2)InChI: InChI=1/C7H7BBrFO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,11-12H,1H3
(3)InChIKey: VLFDXHTXMHURJH-UHFFFAOYAZ

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
EGIS Pharmaceuticals PLC 2010
Saneca Pharmaceuticals a.s. 2011
Lek Pharmaceuticals d.d. 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

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