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101349-95-5

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Basic Information
CAS No.: 101349-95-5
Name: 2-Chloro-4-(methylsulfonyl)benzaldehyde
Article Data: 8
Molecular Structure:
Molecular Structure of 101349-95-5 (2-Chloro-4-(methylsulfonyl)benzaldehyde)
Formula: C8H7ClO3S
Molecular Weight: 218.661
Synonyms: Benzaldehyde, 2-chloro-4-(methylsulfonyl)-;
Density: 1.412 g/cm3
Melting Point: 137-138 °C
Boiling Point: 408.19 °C at 760 mmHg
Flash Point: 200.667 °C
PSA: 59.59000
LogP: 2.63680
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Specification

 2-Chloro-4-(methylsulfonyl)benzaldehyde is an organic compound with the formula C8H7ClO3S, and its systematic name is the same with the product name. With the CAS registry number 101349-95-5, it is also named as Benzaldehyde, 2-chloro-4-(methylsulfonyl)-. In addition, the molecular weight is 218.66.

Physical properties of 2-Chloro-4-(methylsulfonyl)benzaldehyde are: (1)ACD/LogP: 1.589; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.50; (6)ACD/BCF (pH 7.4): 9.50; (7)ACD/KOC (pH 5.5): 174.32; (8)ACD/KOC (pH 7.4): 174.32; (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: 1.559; (14)Molar Refractivity: 49.993 cm3; (15)Molar Volume: 154.828 cm3; (16)Polarizability: 19.819×10-24cm3; (17)Surface Tension: 48.05 dyne/cm; (18)Density: 1.412 g/cm3; (19)Flash Point: 200.667 °C; (20)Enthalpy of Vaporization: 66.018 kJ/mol; (21)Boiling Point: 408.19 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccc(cc1Cl)S(=O)(=O)C
(2)Std. InChI: InChI=1S/C8H7ClO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
(3)Std. InChIKey: FSZMGEPPBLUUFS-UHFFFAOYSA-N