(8-phosphonooctyl)phosphonic acid

• ChemBase ID: 141502
• Molecular Formular: C8H20O6P2
• Molecular Mass: 274.188322
• Monoisotopic Mass: 274.07351162
• SMILES: C(CCCCP(=O)(O)O)CCCP(=O)(O)O
• Canonical SMILES: OP(=O)(CCCCCCCCP(=O)(O)O)O
• InChI: InChI=1S/C8H20O6P2/c9-15(10,11)7-5-3-1-2-4-6-8-16(12,13)14/h1-8H2,(H2,9,10,11)(H2,12,13,14)
• InChIKey: VRAVNKVHQXXAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-phosphonooctyl)phosphonic acid
• IUPAC Traditional name: 8-phosphonooctylphosphonic acid
• Synonyms: 1,8-Diphosphonooctane; 1,8-octanediylbis-phosphonic acid; C8BPA; 1,8-Octanediphosphonic acid; 1,8-辛烷二膦酸

Database IDs

• CAS Number: 5943-66-8
• MDL Number: MFCD11656067
• PubChem SID: 162235736
• PubChem CID: 15787937

CALCULATED PROPERTIES

• Acid pKa: 1.5095321
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.883429
• LogD (pH = 7.4): -5.0207224
• Log P: -0.30540136
• Molar Refractivity: 60.5486 cm^3
• Polarizability: 24.1083 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H20O6P2

DETAILS

Sigma Aldrich - 699888

Packaging
1 g in glass bottle