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Name |
Propanoic acid,3-(benzoylthio)-2-methyl-, (R)- (9CI) |
EINECS | 277-857-4 |
CAS No. | 74407-70-8 | Density | 1.249 g/cm3 |
PSA | 79.67000 | LogP | 2.28070 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H12O3S | Boiling Point | 367.5 °C at 760 mmHg |
Molecular Weight | 224.28 | Flash Point | 176 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(R)-(+)-3-(Benzoylthio)-2-methylpropionicacid;3-(benzoylsulfanyl)-2-methylpropanoic acid;(S)-3-(Benzoylthio)-2-methylpropionic acid;2-methyl-3-(phenylcarbonylthio)propanoic acid;propanoic acid, 3-(benzoylthio)-2-methyl-; |
Article Data | 2 |
The Propanoic acid,3-(benzoylthio)-2-methyl-, (R)- (9CI), with the CAS registry number 74407-70-8, is also known as 3-(Benzoylthio)-2-methylpropanoic acid. Its EINECS number is 277-857-4. This chemical's molecular formula is C11H12O3S and molecular weight is 224.28. What's more, its systematic name is 3-(benzoylsulfanyl)-2-methylpropanoic acid.
Physical properties of Propanoic acid,3-(benzoylthio)-2-methyl-, (R)- (9CI) are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.91; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.67 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 59.69 cm3; (15)Molar Volume: 179.4 cm3; (16)Polarizability: 23.66×10-24 cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 176 °C; (20)Enthalpy of Vaporization: 64.78 kJ/mol; (21)Boiling Point: 367.5 °C at 760 mmHg; (22)Vapour Pressure: 4.77E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)C(CSC(=O)c1ccccc1)C
(2)InChI: InChI=1/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
(3)InChIKey: BCAYPPFBOJCRPN-UHFFFAOYAC