4-methyl-3-(trimethylstannyl)benzoic acid

• ChemBase ID: 179262
• Molecular Formular: C11H16O2Sn
• Molecular Mass: 298.94454
• Monoisotopic Mass: 300.01722375
• SMILES: c1(ccc(c(c1)[Sn](C)(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)[Sn](C)(C)C)C
• InChI: InChI=1S/C8H7O2.3CH3.Sn/c1-6-2-4-7(5-3-6)8(9)10;;;;/h2,4-5H,1H3,(H,9,10);3*1H3
• InChIKey: JNVHKWKZVRPOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(trimethylstannyl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(trimethylstannyl)benzoic acid
• Synonyms: 3-Trimethylstannyl-4-methyl Benzoic Acid

Database IDs

• PubChem SID: 164235172
• PubChem CID: 45040641

CALCULATED PROPERTIES

• Acid pKa: 4.3138127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6020957
• LogD (pH = 7.4): -1.1738746
• Log P: 1.8143
• Molar Refractivity: 54.419 cm^3
• Polarizability: 25.444391 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 77-79°C