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2-Fluorobenzoyl chloride

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Name

2-Fluorobenzoyl chloride

EINECS 206-887-2
CAS No. 393-52-2 Density 1.32 g/cm3
PSA 17.07000 LogP 2.20470
Solubility Decomposition Melting Point 4 °C
Formula C7H4ClFO Boiling Point 203.7 °C at 760 mmHg
Molecular Weight 158.56 Flash Point 63.2 °C
Transport Information UN 3265 8/PG 2 Appearance colorless liquid
Safety 26-36/37/39-45-28A-27 Risk Codes 34-37-36/37-14
Molecular Structure Molecular Structure of 393-52-2 (2-Fluorobenzoyl chloride) Hazard Symbols CorrosiveC
Synonyms

Benzoyl chloride, 2-fluoro-;4-09-00-00951 (Beilstein Handbook Reference);Benzoyl chloride, o-fluoro-;o-Fluorobenzoyl chloride;o-Fuorobenzenecarbonyl chloride;CCRIS 5914;HSDB 4261;BRN 0636864;

Article Data 15

2-Fluorobenzoyl chloride Consensus Reports

Reported in EPA TSCA Inventory.

2-Fluorobenzoyl chloride Specification

The o-Fluorobenzoyl chloride with CAS registry number of 393-52-2 is also known as Benzoyl chloride, o-fluoro-. The IUPAC name is 2-Fluorobenzoyl chloride. It belongs to product categories of Fluorobenzene; Acid Halides; Carbonyl Compounds; Organic Building Blocks. Its EINECS registry number is 206-887-2. In addition, the formula is C7H4ClFO and the molecular weight is 158.56.

Physical properties about o-Fluorobenzoyl chloride are: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 14.72; (6)ACD/BCF (pH 7.4): 14.72; (7)ACD/KOC (pH 5.5): 238.52; (8)ACD/KOC (pH 7.4): 238.52; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 36.49 cm3; (14)Molar Volume: 120 cm3; (15)Surface Tension: 38 dyne/cm; (16)Density: 1.32 g/cm3; (17)Flash Point: 63.2 °C; (18)Enthalpy of Vaporization: 43.99 kJ/mol; (19)Boiling Point: 203.7 °C at 760 mmHg; (20)Vapour Pressure: 0.274 mmHg at 25 °C.

Preparation of o-Fluorobenzoyl chloride: it is prepared by reaction of 2-fluoro-benzoic acid. The reaction needs reagents thionyl chloride, dimethylformamide at the temperature of 70-80 °C. The yield is about 98.3%.

o-Fluorobenzoyl chloride is prepared by reaction of 2-fluoro-benzoic acid.

Uses of o-Fluorobenzoyl chloride: it is used to produce 2-fluoro-N-(3-imidazol-1-yl-propyl)-benzamide by reaction with 3-imidazol-1-yl-propylamine. The reaction occurs with reagent 1 N aq. NaOH and solvent CH2Cl2. The yield is about 40%.

o-Fluorobenzoyl chloride is used to produce 2-fluoro-N-(3-imidazol-1-yl-propyl)-benzamide by reaction with 3-imidazol-1-yl-propylamine.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes and respiratory system. This chemical may cause burns and can reacts violently with water. During using it, wear suitable protective clothing, gloves and eye/face protection. After using it, take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If accident happens or you feel unwell seek medical advice immediately

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C(=C1)C(=O)Cl)F
2. InChI: InChI=1S/C7H4ClFO/c8-7(10)5-3-1-2-4-6(5)9/h1-4H
3. InChIKey: RAAGZOYMEQDCTD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04779,

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