decylphosphonic acid

• ChemBase ID: 144197
• Molecular Formular: C10H23O3P
• Molecular Mass: 222.261581
• Monoisotopic Mass: 222.13848123
• SMILES: CCCCCCCCCCP(=O)(O)O
• Canonical SMILES: CCCCCCCCCCP(=O)(O)O
• InChI: InChI=1S/C10H23O3P/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H2,11,12,13)
• InChIKey: DZQISOJKASMITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decylphosphonic acid
• IUPAC Traditional name: phosphonic acid, decyl-
• Synonyms: n-Decylphosphonic acid; Decylphosphonic acid

Database IDs

• CAS Number: 6874-60-8
• EC Number: 229-975-2
• MDL Number: MFCD00015830
• PubChem SID: 162238414
• PubChem CID: 81309

CALCULATED PROPERTIES

• Acid pKa: 1.810562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3149378
• LogD (pH = 7.4): 0.24629104
• Log P: 2.6039517
• Molar Refractivity: 58.7814 cm^3
• Polarizability: 23.33494 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-101 °C

Safety Information

• RTECS: SZ7525000
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H23O3P

DETAILS

Sigma Aldrich - 737925

Packaging
1, 5 g in glass bottle