3-(trimethylstannyl)benzoic acid

• ChemBase ID: 179260
• Molecular Formular: C10H14O2Sn
• Molecular Mass: 284.91796
• Monoisotopic Mass: 286.00157369
• SMILES: c1ccc(cc1C(=O)O)[Sn](C)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)[Sn](C)(C)C
• InChI: InChI=1S/C7H5O2.3CH3.Sn/c8-7(9)6-4-2-1-3-5-6;;;;/h1-2,4-5H,(H,8,9);3*1H3
• InChIKey: MLKYWECXFLBPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161767-56-2
• PubChem SID: 164235170
• PubChem CID: 9921898

CALCULATED PROPERTIES

• Acid pKa: 4.131906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03710621
• LogD (pH = 7.4): -1.7793244
• Log P: 1.3471
• Molar Refractivity: 49.3778 cm^3
• Polarizability: 23.704046 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: 103-105°C