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2-Fluorobenzamide

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Name

2-Fluorobenzamide

EINECS 207-157-6
CAS No. 445-28-3 Density 1.238 g/cm3
PSA 43.09000 LogP 1.62490
Solubility N/A Melting Point 117-119 °C(lit.)
Formula C7H6FNO Boiling Point 238.4 °C at 760 mmHg
Molecular Weight 139.129 Flash Point 98 °C
Transport Information N/A Appearance white crystalline powder
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 445-28-3 (2-Fluorobenzamide) Hazard Symbols IrritantXi
Synonyms

Benzamide,o-fluoro- (6CI,7CI,8CI);2-Carbamoyl-1-fluorobenzene;2-Fluorobenzamide;o-Fluorobenzamide;o-Fluorobenzoic acid amide;

Article Data 55

2-Fluorobenzamide Specification

The CAS register number of 2-Fluorobenzamide is 445-28-3. It also can be called as Benzamide, 2-fluoro- and the IUPAC name about this chemical is 2-fluorobenzamide. The molecular formula about this chemical is C7H6FNO and the molecular weight is 139.13. It belongs to the following product categories, such as  Anilines, Amides & Amines; Fluorine Compounds; Amides; Carbonyl Compounds; Organic Building Blocks and so on.

Physical properties about 2-Fluorobenzamide are: (1)ACD/LogP: 0.64; (2)ACD/LogD (pH 5.5): 0.64; (3)ACD/LogD (pH 7.4): 0.64; (4)ACD/BCF (pH 5.5): 1.8; (5)ACD/BCF (pH 7.4): 1.8; (6)ACD/KOC (pH 5.5): 53.11; (7)ACD/KOC (pH 7.4): 53.11; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 20.31Å2; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 35.17 cm3; (14)Molar Volume: 112.3 cm3; (15)Polarizability: 13.94x10-24cm3; (16)Surface Tension: 43.6 dyne/cm; (17)Enthalpy of Vaporization: 47.52 kJ/mol; (18)Boiling Point: 238.4 °C at 760 mmHg; (19)Vapour Pressure: 0.0426 mmHg at 25°C.

Preparation: this chemical can be prepared by urea and 2-fluoro-benzoic acid. This reaction will need reagent HCOOH. The reaction time is 2 hour(s) with reaction temperature of 130 - 180 ℃. The yield is about 40%.

Uses of 2-Fluorobenzamide: it can be used to produce 2-phenoxy-benzoic acid amide with phenol at temperature of 140 ℃. This reaction will need reagent KF*Al2O3, 18-crown-6 and solvent dimethylsulfoxide with reaction time of 48 hours. The yield is about 66%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are 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)SMILES: O=C(c1ccccc1F)N
(2)InChI: InChI=1/C7H6FNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
(3)InChIKey: KGGHWIKBOIQEAJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H6FNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
(5)Std. InChIKey: KGGHWIKBOIQEAJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 unreported 1110mg/kg (1110mg/kg)   Pharmaceutical Chemistry Journal Vol. 28, Pg. 335, 1994.

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