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CAS No.: | 30880-64-9 |
---|---|
Name: | 2-[(2-CHLORO-4-NITROPHENYL)SULFANYL]ACETIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H6ClNO4S |
Molecular Weight: | 247.66 |
Synonyms: | Aceticacid, [(2-chloro-4-nitrophenyl)thio]- (8CI,9CI);[(2-chloro-4-nitrophenyl)sulfanyl]acetic acid;acetic acid, 2-[(2-chloro-4-nitrophenyl)thio]-; |
Density: | 1.6 g/cm3 |
Melting Point: | 108-110 |
Boiling Point: | 415.5 °C at 760 mmHg |
Flash Point: | 205.1 °C |
Hazard Symbols: | Xi |
PSA: | 108.42000 |
LogP: | 2.94810 |
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The Acetic acid,2-[(2-chloro-4-nitrophenyl)thio]-, with the CAS registry number 30880-64-9, has the systematic name of [(2-chloro-4-nitrophenyl)sulfanyl]acetic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H6ClNO4S.
The characteristics of Acetic acid,2-[(2-chloro-4-nitrophenyl)thio]- are as followings: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.5; (4)ACD/LogD (pH 7.4): -0.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 97.42 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 56.53 cm3; (15)Molar Volume: 154.6 cm3; (16)Polarizability: 22.41×10-24cm3; (17)Surface Tension: 73.2 dyne/cm; (18)Density: 1.6 g/cm3; (19)Flash Point: 205.1 °C; (20)Enthalpy of Vaporization: 70.5 kJ/mol; (21)Boiling Point: 415.5 °C at 760 mmHg; (22)Vapour Pressure: 1.2E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(ccc1SCC(=O)O)[N+]([O-])=O
(2)InChI: InChI=1/C8H6ClNO4S/c9-6-3-5(10(13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)
(3)InChIKey: RGWSUIQZUKJGEQ-UHFFFAOYAI