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| CAS No.: | 54920-98-8 |
|---|---|
| Name: | 2-Amino-2-carboxydiphenylsulphide |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C13H11NO2S |
| Molecular Weight: | 245.302 |
| Synonyms: | 2-[(2-Aminophenyl)sulfanyl]benzoic acid; |
| Density: | 1.375 g/cm3 |
| Melting Point: | 156-157.5 °C |
| Boiling Point: | 413.003 °C at 760 mmHg |
| Flash Point: | 203.577 °C |
| PSA: | 88.62000 |
| LogP: | 3.35310 |
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- Total:23 Page 1 of 1 1
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Specification
The Benzoic acid, 2-[(2-aminophenyl)thio]- has the CAS registry number 54920-98-8. This chemical's molecular formula is C13H11NO2S and molecular weight is 245.3. What's more, its systematic name is 2-[(2-aminophenyl)sulfanyl]benzoic acid.
Physical properties of Benzoic acid, 2-[(2-aminophenyl)thio]- are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 88.62 Å2; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 69.368 cm3; (15)Molar Volume: 178.345 cm3; (16)Polarizability: 27.5×10-24cm3; (17)Surface Tension: 71.303 dyne/cm; (18)Density: 1.375 g/cm3; (19)Flash Point: 203.577 °C; (20)Enthalpy of Vaporization: 70.191 kJ/mol; (21)Boiling Point: 413.003 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c(Sc1ccccc1N)cccc2
(2)InChI: InChI=1S/C13H11NO2S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16)
(3)InChIKey: RMNTUOAOPRWVLP-UHFFFAOYSA-N