bis(propan-2-yl) methylphosphonate

• ChemBase ID: 1887
• Molecular Formular: C7H17O3P
• Molecular Mass: 180.181841
• Monoisotopic Mass: 180.09153103
• SMILES: P(=O)(OC(C)C)(OC(C)C)C
• Canonical SMILES: CC(OP(=O)(OC(C)C)C)C
• InChI: InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
• InChIKey: WOAFDHWYKSOANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) methylphosphonate
• IUPAC Traditional name: isopropyl methylphosphonate
• Synonyms: 2-(Methyl-propan-2-yloxyphosphoryl)oxypropane; Diisopropyl methylphosphonate; Diethyl 1-propanephosphonate; 1-Propylphosphonic acid diethyl ester; Diethyl 1-propylphosphonate; Diisopropyl methanephosphonate; Methylphosphonic acid diisopropyl ester; Diisopropyl methylphosphonate; Methylphosphonic Acid Diisopropyl Ester; 1-丙基膦酸二乙酯; 甲基磷酸二异丙酯

Database IDs

• CAS Number: 18812-51-6; 1445-75-6
• EC Number: 215-896-0; 000-000-0
• MDL Number: MFCD00015139; MFCD00015022
• Beilstein Number: 1761635; 1762076
• PubChem SID: 46507529; 160965342
• PubChem CID: 3073
• Wikipedia Title: Diisopropyl_methylphosphonate

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4083941
• LogD (pH = 7.4): 1.4083941
• Log P: 1.4083941
• Molar Refractivity: 44.4774 cm^3
• Polarizability: 18.330648 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -1.15
• Solubility (Water): 1.28e+01 g/l

PROPERTIES

Physical Property

• Boiling Point: 215°C; 50-51°C/1mm; 94-96°C/12mm
• Flash Point: 98°C (208.4°F)
• Density: 0.976; 0.976 g/mL
• Refractive Index: 1.4100; 1.4190

Safety Information

• RTECS: SZ9090000
• European Hazard Symbols: X; Irritant (Xi)
• Risk Statements: 22-36/37/38; 36/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335; H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

DrugBank - DB02127

Drug information: experimental

REFERENCES

• Reacts with esters giving ?-keto phosphonates, useful intermediates for Horner-Wadsworth-Emmons olefination of carbonyl compounds, cf Dimethyl methylphosphonate, A14268.