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  • M-bromobenzoic acid
Name:M-bromobenzoic acid
CAS No:456-22-4

PRODUCT DESCRIPTION

【Name】
M-bromobenzoic acid
【CAS Registry number】
456-22-4
【Synonyms】
Fluorobenzoicacid min white powder
Sodium orotate
4-Fluorobenzoic acid
AKOS 92636
PFBA
P-FLUOROBENZOIC ACID
TIMTEC-BB SBB008568
RARECHEM AL BO 0053
4-fluoro-benzoicaci
Benzoic acid, p-fluoro-
【EINECS(EC#)】
207-259-0
【Molecular Formula】
C7H5FO2 (Products with the same molecular formula)
【Molecular Weight】
140.11
【Inchi】
InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
【InChIKey】
BBYDXOIZLAWGSL-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C(=O)O)F
【MOL File】
456-22-4.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.479
【Melting Point】
182-184℃
【Boiling Point】
253.7 °C at 760 mmHg
【Vapour】
0.00936mmHg at 25°C
【Refractive Index】
1.537
【Flash Point】
107.2 °C
【Solubilities】
Very soluble
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29163900
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:140.111803 [g/mol]
Molecular Formula:C7H5FO2
XLogP3:2.1
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:140.027358
MonoIsotopic Mass:140.027358
Topological Polar Surface Area:37.3
Heavy Atom Count:10
Formal Charge:0
Complexity:128
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S22;S24/25
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Safety】
Hazard Codes:Xn,Xi
Risk Statements:22-41-36/37/38
22:Harmful if swallowed
41:Risk of serious damage to eyes
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-39-24/25-22-37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
39:Wear eye/face protection
24/25:Avoid contact with skin and eyes
22:Do not breathe dust
37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Irritant
HS Code:29163900
【Transport】
25gs in d
【Specification】

The 4-Fluorobenzoic acid, with the?CAS registry number 456-22-4, is a kind of white to light yellow crystal powder. This chemical is insoluble in water while soluble in alcohol, ether and other organic solvent, with its product categories including Fluorin-contained Benzoic acid series; Benzene derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Fluorobenzene; API intermediates; Carboxylic Acids; Phenyls & Phenyl-Het; C7; Carbonyl Compounds.

The physical properties of this chemical are as below: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 33.17 cm3; (15)Molar Volume: 106.1 cm3; (16)Polarizability: 13.15 ×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 107.2 °C; (20)Enthalpy of Vaporization: 51.89 kJ/mol; (21)Boiling Point: 253.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00936 mmHg at 25°C; (23)Exact Mass: 140.027358; (24)MonoIsotopic Mass: 140.027358; (25)Topological Polar Surface Area: 37.3; (26)Heavy Atom Count: 10; (27)Complexity: 128.

Use of this chemical: 4-Fluorobenzoic acid could react to produce 4-fluoro-benzoyl chloride. This reaction could happen in the presence of the?reagent of SOCl2.

Production method of this chemical: 4-fluoro-benzaldehyde could react to produce 4-Fluorobenzoic acid.?This reaction could happen in the presence of the reagent of aqueous KOH.

As to its usage, it is widely applied in many ways. It could be used as the intermediate of fungicide flumorph, and also as the organic synthesis intermediate; In addition, it could also be used as the standard reagent of testing the fluorin.

When you deal with this chemical, you should be careful. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health and may have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then avoid contacting with skin and eyes and remember not to breathe dust.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)O)F
(2)InChI: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
(3)InChIKey: BBYDXOIZLAWGSL-UHFFFAOYSA-N

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