Basic information
- Name:
(S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid
- CAS No.:
72679-02-8
- Molecular Structure:
- Formula:
- C11H12O3S
- Molecular Weight:
- 224.28
- Synonyms:
- 3-benzoylsulfanyl-2-methyl-propanoic acid;(S)-3-(Benzoylthio)-2-methylpropionic acid;S-(-)-3-benzoylthio-2-methylpropionic acid;S-(-)-3-benzoylthio-2-methyl propionic acid;
- EINECS:
- 276-764-6
- Density:
- 1.249 g/cm3
- Boiling Point:
- 367.5 °C at 760 mmHg
- Flash Point:
- 176 °C
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Chemistry
IUPAC Name: (2S)-3-Benzoylsulfanyl-2-methylpropanoic acid
Synonyms of (S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid (CAS NO.72679-02-8): (2S)-3-Benzoylsulfanyl-2-methylpropanoic acid ; (S)-3-(Benzoylthio)-2-methylpropionic acid
CAS NO: 72679-02-8
Molecular Formula: C11H12O3S
Molecular Weight: 224.28
Molecular Structure: 
EINECS 276-764-6
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 5
Polar Surface Area: 68.67 Å2
Index of Refraction: 1.579
Molar Refractivity: 59.69 cm3
Molar Volume: 179.4 cm3
Surface Tension: 51.8 dyne/cm
Density: 1.249 g/cm3
Flash Point: 176 °C
Enthalpy of Vaporization: 64.78 kJ/mol
Boiling Point: 367.5 °C at 760 mmHg
Vapour Pressure: 4.77E-06 mmHg at 25°C
SMILES: O=C(O)C(CSC(=O)c1ccccc1)C
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)
InChIKey: BCAYPPFBOJCRPN-UHFFFAOYAC
Std. InChI: InChI=1S/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)
Std. InChIKey: BCAYPPFBOJCRPN-UHFFFAOYSA-N
Uses
(S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid (CAS NO.72679-02-8) is used as pharmaceutical intermediate.
