CAS No.112704-79-7,4-Bromo-2-fluorobenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112704-79-7
Name:	4-Bromo-2-fluorobenzoic acid
Article Data:	8
Cas Database

Formula:	C₇H₄BrFO₂
Molecular Weight:	219.01
Synonyms:	4-Bromo-2-fluoro-benzoate;2-Fluoro-4-bromobenzoic acid;NSC190364;Benzoic acid, 4-bromo-2-fluoro-;AC1Q72AZ;392383_ALDRICH;AC1L711V;Jsp000980;
EINECS:	-0
Density:	1.789 g/cm³
Melting Point:	208-213 °C
Boiling Point:	289.4 °C at 760 mmHg
Flash Point:	128.8 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
PSA:	37.30000
LogP:	2.28640

Synthetic route

: 7758-19-2
sodium chlorite

Na2HPO4.12H2O: Na2HPO4.12H2O

: 57848-46-1
4-bromo-2-fluorobenzaldehyde

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
With dihydrogen peroxide In water; acetonitrile	96%

...Expand

: 51436-99-8
2-fluoro-4-bromotoluene

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); oxygen; sodium bromide; cobalt(II) acetate; acetic acid In various solvent(s) at 110℃; under 760.051 Torr; for 4.5h;	91%
With 2,2'-azobis(isobutyronitrile); oxygen; cobalt(II) diacetate tetrahydrate; acetic acid; sodium bromide at 130℃; under 9000.9 Torr; for 1.5h; Green chemistry;	88%

: 124-38-9
carbon dioxide

: 1435-52-5
2,5-dibromofluorobenzene

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
With n-butyllithium; butyl magnesium bromide In tetrahydrofuran; hexane at 0℃;	90%

: 625446-22-2
4-bromo-2-fluoroacetophenone

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
With copper (II) nitrate tetrahydrate; oxygen In acetonitrile at 180℃; under 18751.9 Torr; for 1.5h; Green chemistry;	79%

: 4-bromo-2-fluoro-3-triethylsilanyl-benzoic acid

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In N,N-dimethyl-formamide at 155℃;

: 57848-46-1
4-bromo-2-fluorobenzaldehyde

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
With sodium chlorite; sodium dihydrogenphosphate; dihydrogen peroxide In water; acetonitrile at 20℃;

: 872545-52-3
(2-bromo-6-fluorophenyl)triethylsilane

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: BuLi / hexane; tetrahydrofuran / -75 °C 2: tetrabutylammonium fluoride trihydrate / dimethylformamide / 155 °C View Scheme

: 1073-06-9
3-fluorobromobenzene

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 90 percent / BuLi / hexane; tetrahydrofuran / 2.75 h / -75 °C 2: BuLi / hexane; tetrahydrofuran / -75 °C 3: tetrabutylammonium fluoride trihydrate / dimethylformamide / 155 °C View Scheme

: C10H12BrFO2Si

: 112704-79-7
2-fluoro-4-bromobenzoic acid

Conditions

Conditions	Yield
With methanol; sodium hydroxide In water at 20 - 50℃; for 6h; Inert atmosphere;	5.6 g

: 112704-79-7
2-fluoro-4-bromobenzoic acid

: 151982-51-3
4-bromo-2-fluorobenzoyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 3h; Inert atmosphere; Cooling with ice;	100%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h;	100%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 22h;	100%

Raw Materials

124-38-9

Downstream Products

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Specification

The 4-Bromo-2-fluorobenzoic acid with CAS registry number of 112704-79-7 is also known as Benzoic acid, 4-bromo-2-fluoro-. The IUPAC name and product name are the same. It belongs to product categories of Fluorin-contained Benzoic acid series; Blocks; Bromides; Carboxes; FluoroCompounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Fluorobenzene; Acids & Esters; Bromine Compounds; Building Blocks for Liquid Crystals; Functional Materials; C7; Carbonyl Compounds; Carboxylic Acids. In addition, the formula is C₇H₄BrFO₂ and the molecular weight is 219.01. This chemical is a white to light yellow crystal powder and should be stored in sealed containers in cool, dry place and away from oxidizing agents, reducing agents and alkali.

Physical properties about 4-Bromo-2-fluorobenzoic acid are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.37; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.582; (12)Molar Refractivity: 40.86 cm³; (13)Molar Volume: 122.3 cm³; (14)Surface Tension: 51 dyne/cm; (15)Density: 1.789 g/cm³; (16)Flash Point: 128.8 °C; (17)Enthalpy of Vaporization: 55.83 kJ/mol; (18)Boiling Point: 289.4 °C at 760 mmHg; (19)Vapour Pressure: 0.00102 mmHg at 25 °C.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=C(C=C1Br)F)C(=O)O
2. InChI: InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
3. InChIKey: ZQQSRVPOAHYHEL-UHFFFAOYSA-N