propylphosphonic acid

• ChemBase ID: 150678
• Molecular Formular: C3H9O3P
• Molecular Mass: 124.075521
• Monoisotopic Mass: 124.02893078
• SMILES: CCCP(=O)(O)O
• Canonical SMILES: CCCP(=O)(O)O
• InChI: InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)
• InChIKey: NSETWVJZUWGCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propylphosphonic acid
• IUPAC Traditional name: 1-propylphosphonic acid
• Synonyms: Propylphosphonic acid; 丙基膦酸

Database IDs

• CAS Number: 4672-38-2
• EC Number: 225-121-8
• MDL Number: MFCD00012294
• PubChem SID: 24858448; 162244839
• PubChem CID: 204484

CALCULATED PROPERTIES

• Acid pKa: 1.8107307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6267297
• LogD (pH = 7.4): -2.6953678
• Log P: -0.33772272
• Molar Refractivity: 26.5744 cm^3
• Polarizability: 10.598434 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.)

Safety Information

• RTECS: TA0420000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3260
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3260 8/PG 3

Pharmacology Properties

• Gene Information: human ... ALPP(250)

Product Information

• Purity: 95%
• Linear Formula: CH3CH2CH2P(O)(OH)2

DETAILS

Sigma Aldrich - 305685

Packaging
1 g in glass bottle