Benzenebutanoic acid,4-(methylthio)-g-oxo- supplier

Name
3-(4-METHYLTHIOBENZOYL)PROPIONIC ACID
EINECS
CAS No. 7028-67-3
Article Data6
CAS DataBase
Density 1.26 g/cm³
Solubility
Melting Point 151-155 °C
Formula C₁₁H₁₂O₃S
Boiling Point 442.4 °C at 760 mmHg
Molecular Weight 224.28
Flash Point 221.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Propionicacid, 3-[p-(methylthio)benzoyl]- (6CI,7CI);3-(4-Methylthiobenzoyl)propionicacid;4-[4-(Methylthio)phenyl]-4-oxobutanoic acid;
PSA 79.67000
LogP 2.45600

Benzenebutanoic acid,4-(methylthio)-g-oxo- Specification

The CAS register number of Benzenebutanoic acid,4-(methylthio)-g-oxo- is 7028-67-3. It also can be called as 3-(4-Methylthiobenzoyl)propionicacid and the IUPAC name about this chemical is 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C₁₁H₁₂O₃S and the molecular weight is 224.28.

Physical properties about Benzenebutanoic acid,4-(methylthio)-g-oxo- are: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 1.12; (3)ACD/LogD (pH 7.4): -0.68; (4)ACD/BCF (pH 5.5): 2.39; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 33.54; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 68.67 Å²; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 59.67 cm³; (14)Molar Volume: 177.6 cm³; (15)Polarizability: 23.65x10^-24cm³; (16)Surface Tension: 54.1 dyne/cm; (17)Density: 1.26 g/cm³; (18)Flash Point: 221.4 °C; (19)Enthalpy of Vaporization: 73.76 kJ/mol; (20)Boiling Point: 442.4 °C at 760 mmHg; (21)Vapour Pressure: 1.32E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c1ccc(SC)cc1
(2)InChI: InChI=1/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
(3)InChIKey: BFZJEFYDHMQRGJ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
(5)Std. InChIKey: BFZJEFYDHMQRGJ-UHFFFAOYSA-N

Product Name

3-(4-METHYLTHIOBENZOYL)PROPIONIC ACID

Benzenebutanoic acid,4-(methylthio)-g-oxo- Specification

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