tetradecylphosphonic acid

• ChemBase ID: 143603
• Molecular Formular: C14H31O3P
• Molecular Mass: 278.367901
• Monoisotopic Mass: 278.20108148
• SMILES: CCCCCCCCCCCCCCP(=O)(O)O
• Canonical SMILES: CCCCCCCCCCCCCCP(=O)(O)O
• InChI: InChI=1S/C14H31O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17/h2-14H2,1H3,(H2,15,16,17)
• InChIKey: BVQJQTMSTANITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecylphosphonic acid
• IUPAC Traditional name: phosphonic acid, tetradecyl-
• Synonyms: TDPA; TPA; Tetradecylphosphonic acid; n-Tetradecylphosphonic acid; 1-Tetradecanephosphonic acid; 1-Tetradecylphosphonic acid; 1-十四烷基磷酸

Database IDs

• CAS Number: 4671-75-4
• EC Number: 225-118-1
• MDL Number: MFCD00015834
• PubChem SID: 162237821
• PubChem CID: 78401

CALCULATED PROPERTIES

• Acid pKa: 1.810562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9958946
• LogD (pH = 7.4): 1.9272479
• Log P: 4.2849083
• Molar Refractivity: 77.1854 cm^3
• Polarizability: 30.675896 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)13P(O)(OH)2

DETAILS

Sigma Aldrich - 736414

Packaging
1, 5 g in glass bottle