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Benzoyl chloride,4-(fluorosulfonyl)-

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Name

Benzoyl chloride,4-(fluorosulfonyl)-

EINECS 206-949-9
CAS No. 402-55-1 Density 1.518 g/cm3
PSA 59.59000 LogP 2.80460
Solubility N/A Melting Point 46-48 ºC
Formula C7H4ClFO3S Boiling Point 285.5 °C at 760 mmHg
Molecular Weight 222.624 Flash Point 130.7 °C
Transport Information N/A Appearance solid
Safety 26-27-28-36/37/39-45 Risk Codes 34-36/37
Molecular Structure Molecular Structure of 402-55-1 (4-(FLUOROSULFONYL)BENZOYL CHLORIDE) Hazard Symbols CorrosiveC
Synonyms

Benzoyl chloride,p-(fluorosulfonyl)- (6CI,7CI,8CI);4-(Fluorosulfonyl)benzoyl chloride;NSC137835;p-(Fluorosulfonyl)benzoyl chloride;

Article Data 9

Benzoyl chloride,4-(fluorosulfonyl)- Specification

The Benzoyl chloride,4-(fluorosulfonyl)-, with the CAS registry number 402-55-1, is also known as 4-(Fluorosulphonyl)benzoyl chloride. It belongs to the product categories of Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. Its EINECS registry number is 206-949-9. This chemical's molecular formula is C7H4ClFO3S and molecular weight is 222.621. What's more, its IUPAC name is called 4-Fluorosulfonylbenzoyl chloride.

Physical properties about Benzoyl chloride,4-(fluorosulfonyl)- are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 69.11; (6)ACD/BCF (pH 7.4): 69.11; (7)ACD/KOC (pH 5.5): 721.73; (8)ACD/KOC (pH 7.4): 721.73; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.59 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 45.26 cm3; (15)Molar Volume: 146.5 cm3; (16)Polarizability: 17.94×10-24cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.518 g/cm3; (19)Flash Point: 130.7 °C; (20)Enthalpy of Vaporization: 52.46 kJ/mol; (21)Boiling Point: 285.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00279 mmHg at 25 °C.

Use of Benzoyl chloride,4-(fluorosulfonyl)-: it is used to produce other chemicals. For example, it is used to produce 5'-deoxy-5'-[4-(fluorosulfonyl)benzamido]thymidine. The reaction occurs with reagent N,N-diisopropylethylamine and other condition of heating for 4 hours. The yield is 88 %.

Benzoyl chloride,4-(fluorosulfonyl)- is used to produce 5'-deoxy-5'-[4-(fluorosulfonyl)benzamido]thymidine

When you are using this chemical, please be cautious about it as the following:
As a chemical, it may destroy living tissue on contact. In addition, this chemical may cause burns. What's more, it irritates to eyes and respiratory system. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). In addition, it must be stored in airtight containers and placed in a dry, ventilated place.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(F)(=O)c1ccc(C(Cl)=O)cc1
(2) InChI: InChI=1/C7H4ClFO3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H
(3) InChIKey: JMTAYFNTRRLWQG-UHFFFAOYAR

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