butylphosphonic acid

• ChemBase ID: 3629
• Molecular Formular: C4H11O3P
• Molecular Mass: 138.102101
• Monoisotopic Mass: 138.04458084
• SMILES: CCCCP(=O)(O)O
• Canonical SMILES: CCCCP(=O)(O)O
• InChI: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)
• InChIKey: UOKRBSXOBUKDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butylphosphonic acid
• IUPAC Traditional name: butylphosphonic acid; butylphosphonate
• Synonyms: Butylphosphonate; n-Butylphosphonic acid; Butylphosphonic acid; 1-Butanephosphonic acid; 1-Butylphosphonic acid; 1-丁基磷酸

Database IDs

• CAS Number: 3321-64-0
• MDL Number: MFCD00012295
• Beilstein Number: 1749026
• PubChem SID: 46508065; 160967067
• PubChem CID: 76839

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8105648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2064972
• LogD (pH = 7.4): -2.2751439
• Log P: 0.08251648
• Molar Refractivity: 31.1754 cm^3
• Polarizability: 12.400071 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.32
• LOG S: -0.62
• Solubility (Water): 3.34e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 105-107°C; 98-102 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 14-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H11O3P

DETAILS

DrugBank - DB03999

Drug information: experimental

Sigma Aldrich - 737933

Packaging
1, 5 g in glass bottle