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CAS No.: | 101990-69-6 |
---|---|
Name: | 3,5-BIS(METHYLSULFONYL)ANILINE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C6H5Cl2NO |
Molecular Weight: | 178.018 |
Synonyms: | (2,6-Dichloropyridin-4-yl)methanol;2,6-Dichloro-4-(hydroxymethyl)pyridine;2,6-Dichloro-4-pyridinemethanol;2,6-Dichloropyrid-4-ylcarbinol;3,5-Bis(methylsulfonyl)aniline; |
Density: | 1.478 g/cm3 |
Melting Point: | 0 °C |
Boiling Point: | 313.8 °C at 760 mmHg |
Flash Point: | 143.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 26-36/37/39 |
PSA: | 33.12000 |
LogP: | 1.88070 |
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The systematic name of 4-Pyridinemethanol,2,6-dichloro- is (2,6-dichloropyridin-4-yl)methanol. With the CAS registry number 101990-69-6, it is also named as 3,5-Bis(methylsulfonyl)aniline. In addition, its molecular formula is C6H5Cl2NO and its molecular weight is 178.02.
The other characteristics of 4-Pyridinemethanol,2,6-dichloro- can be summarized as: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.83; (6)ACD/BCF (pH 7.4): 2.83; (7)ACD/KOC (pH 5.5): 73.29; (8)ACD/KOC (pH 7.4): 73.29; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 22.12 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 40.58 cm3; (15)Molar Volume: 120.3 cm3; (16)Polarizability: 16.08×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.478 g/cm3; (19)Flash Point: 143.6 °C; (20)Melting Point: 0 °C; (21)Enthalpy of Vaporization: 58.58 kJ/mol; (22)Boiling Point: 313.8 °C at 760 mmHg; (23)Vapour Pressure: 0.000207 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1nc(Cl)cc(c1)CO
(2)InChI: InChI=1/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2
(3)InChIKey: YDGJTFCKLFLWFM-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2
(5)Std. InChIKey: YDGJTFCKLFLWFM-UHFFFAOYSA-N