diethyl [(2-methylphenyl)methyl]phosphonate

• ChemBase ID: 74934
• Molecular Formular: C12H19O3P
• Molecular Mass: 242.251221
• Monoisotopic Mass: 242.1071811
• SMILES: P(=O)(OCC)(OCC)Cc1ccccc1C
• Canonical SMILES: CCOP(=O)(Cc1ccccc1C)OCC
• InChI: InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3
• InChIKey: SAVIMLRIKAZZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2-methylphenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (2-methylphenyl)methylphosphonate
• Synonyms: Diethyl(2-methylbenzyl)phosphonate

Database IDs

• CAS Number: 62778-16-9
• MDL Number: MFCD00015129
• PubChem SID: 162039852
• PubChem CID: 112945

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8394997
• LogD (pH = 7.4): 2.8394997
• Log P: 2.8394997
• Molar Refractivity: 65.4174 cm^3
• Polarizability: 25.964312 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true