Benzenamine,N-methyl-4-(methylsulfonyl)-2-nitro- supplier

Name
4,6-DIMETHOXY-2-[PHENYL(PIPERAZIN-1-YL)METHYL]PYRIMIDINE
EINECS 250-171-2
CAS No. 30388-44-4
Article Data6
CAS DataBase
Density 1.416 g/cm³
Solubility
Melting Point 99-102
Formula C₈H₁₀N₂O₄S
Boiling Point 441.6 °C at 760 mmHg
Molecular Weight 230.244
Flash Point 220.9 °C
Transport Information
Appearance yellow powder
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xi,Xn
Synonyms Aniline,N-methyl-4-(methylsulfonyl)-2-nitro- (7CI,8CI);4-Mesyl-N-methyl-2-nitroaniline;N-methyl-4-(methylsulfonyl)-2-nitroaniline;Benzenamine, N-methyl-4-(methylsulfonyl)-2-nitro-;
PSA 100.37000
LogP 2.71700

Benzenamine,N-methyl-4-(methylsulfonyl)-2-nitro- Specification

The Benzenamine,N-methyl-4-(methylsulfonyl)-2-nitro-, with the CAS registry number 30388-44-4, has the systematic name of N-methyl-4-(methylsulfonyl)-2-nitroaniline. And the molecular formula of the chemical is C₈H₁₀N₂O₄S.

The characteristics of Benzenamine,N-methyl-4-(methylsulfonyl)-2-nitro- are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.24; (6)ACD/BCF (pH 7.4): 7.24; (7)ACD/KOC (pH 5.5): 143.53; (8)ACD/KOC (pH 7.4): 143.53; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.58 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 54.5 cm³; (15)Molar Volume: 162.5 cm³; (16)Polarizability: 21.6×10^-24cm³; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.416 g/cm³; (19)Flash Point: 220.9 °C; (20)Enthalpy of Vaporization: 69.9 kJ/mol; (21)Boiling Point: 441.6 °C at 760 mmHg; (22)Vapour Pressure: 5.36E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc(NC)c([N+]([O-])=O)c1)C
(2)InChI: InChI=1/C8H10N2O4S/c1-9-7-4-3-6(15(2,13)14)5-8(7)10(11)12/h3-5,9H,1-2H3
(3)InChIKey: SGWXKSCZDKMSLI-UHFFFAOYAN

Product Name

4,6-DIMETHOXY-2-[PHENYL(PIPERAZIN-1-YL)METHYL]PYRIMIDINE

Benzenamine,N-methyl-4-(methylsulfonyl)-2-nitro- Specification

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