[(2-methylphenyl)methyl]phosphonic acid

• ChemBase ID: 74996
• Molecular Formular: C8H11O3P
• Molecular Mass: 186.144901
• Monoisotopic Mass: 186.04458084
• SMILES: P(=O)(O)(O)Cc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1CP(=O)(O)O
• InChI: InChI=1S/C8H11O3P/c1-7-4-2-3-5-8(7)6-12(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)
• InChIKey: LGLVXZBJGHANDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylphenyl)methyl]phosphonic acid
• IUPAC Traditional name: (2-methylphenyl)methylphosphonic acid
• Synonyms: (2-Methylbenzyl)phosphonic acid; 2-Methylbenzylphosphonic acid; 2-甲基苄基膦酸

Database IDs

• CAS Number: 18896-56-5
• MDL Number: MFCD00041412
• Beilstein Number: 2937596
• PubChem SID: 162039914
• PubChem CID: 568918

CALCULATED PROPERTIES

• Acid pKa: 1.7332753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2469988
• LogD (pH = 7.4): -1.320555
• Log P: 1.044932
• Molar Refractivity: 46.9556 cm^3
• Polarizability: 18.139 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-187°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%