dimethyl [3-(3-chlorophenoxy)-2-oxopropyl]phosphonate

• ChemBase ID: 134472
• Molecular Formular: C11H14ClO5P
• Molecular Mass: 292.652621
• Monoisotopic Mass: 292.02673786
• SMILES: COP(=O)(CC(=O)COc1cccc(c1)Cl)OC
• Canonical SMILES: COP(=O)(CC(=O)COc1cccc(c1)Cl)OC
• InChI: InChI=1S/C11H14ClO5P/c1-15-18(14,16-2)8-10(13)7-17-11-5-3-4-9(12)6-11/h3-6H,7-8H2,1-2H3
• InChIKey: ZNPUZMPUXAFKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [3-(3-chlorophenoxy)-2-oxopropyl]phosphonate
• IUPAC Traditional name: dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate
• Synonyms: Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate; Dimethyl (3-(3-chlorophenoxy)-2-oxopropyl)phosphonate; 3-(3-氯苯氧基)-2-氧代丙基磷酸二甲酯

Database IDs

• CAS Number: 40665-94-9
• MDL Number: MFCD00800277
• Beilstein Number: 2139437
• PubChem SID: 24855673; 162228748
• PubChem CID: 3566446

CALCULATED PROPERTIES

• Acid pKa: 15.368759
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9681451
• LogD (pH = 7.4): 1.9681451
• Log P: 1.9681451
• Molar Refractivity: 66.9166 cm^3
• Polarizability: 26.977915 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%
• Empirical Formula (Hill Notation): C11H14ClO5P