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4-Butylbenzene-1-sulfonyl chloride

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Name

4-Butylbenzene-1-sulfonyl chloride

EINECS N/A
CAS No. 54997-92-1 Density 1.212 g/cm3
PSA 42.52000 LogP 4.03750
Solubility N/A Melting Point 13-15 °C
Formula C10H13ClO2S Boiling Point 310.1 °C at 760 mmHg
Molecular Weight 232.731 Flash Point 141.4 °C
Transport Information UN 3265 Appearance liquid
Safety 26-27-36/37/39-8-45-30-22 Risk Codes 20/21/22-34-29-14
Molecular Structure Molecular Structure of 54997-92-1 (4-N-BUTYLBENZENESULFONYL CHLORIDE) Hazard Symbols CorrosiveC
Synonyms

4-(1-Butyl)benzenesulfonylchloride;4-Butylbenzenesulfonyl chloride;4-n-Butylbenzene sulfonyl chloride;p-Butylbenzenesulfonyl chloride;4-Butylbenzene-1-sulfonyl chloride;

Article Data 4

4-Butylbenzene-1-sulfonyl chloride Specification

The IUPAC name of 4-Butylbenzene-1-sulfonyl chloride is 4-butylbenzenesulfonyl chloride. With the CAS registry number 54997-92-1, it is also named as Benzenesulfonylchloride, 4-butyl-. The product is moisture sensitive. Besides, it is liquid, which should be stored in tightly sealed container in a cool, dry place. And you should ensure that the workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C10H13ClO2S and molecular weight is 232.73.

The other characteristics of 4-Butylbenzene-1-sulfonyl chloride can be summarized as: (1)ACD/LogP: 4.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.04; (4)ACD/LogD (pH 7.4): 4.04; (5)ACD/BCF (pH 5.5): 694.12; (6)ACD/BCF (pH 7.4): 694.12; (7)ACD/KOC (pH 5.5): 3762.72; (8)ACD/KOC (pH 7.4): 3762.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 58.91 cm3; (15)Molar Volume: 191.9 cm3; (16)Polarizability: 23.35×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.212 g/cm3; (19)Flash Point: 141.4 °C; (20)Melting Point: 13-15 °C; (21)Enthalpy of Vaporization: 52.9 kJ/mol; (22)Boiling Point: 310.1 °C at 760 mmHg; (23)Vapour Pressure: 0.00112 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it reacts violently with water and liberates toxic gas if contact with water, so please keep container dry. And never add water to this product. Moreover, it is harmful by inhalation, in contact with skin and if swallowed. It also may cause burns. Please do not breathe dust. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Please take off immediately all contaminated clothing. Furthermore, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: ClS(=O)(=O)c1ccc(cc1)CCCC
(2)InChI: InChI=1/C10H13ClO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3
(3)InChIKey: OVFZELSNOHIDEF-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C15H12ClF2NO2/c1-9-2-3-10(6-12(9)16)19-15(20)8-21-11-4-5-13(17)14(18)7-11/h2-7H,8H2,1H3,(H,19,20)
(5)Std. InChIKey: XTVROHRYNBWDMC-UHFFFAOYSA-N

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