Diethyl P-((4-methylphenyl)methyl)phosphonate
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Basic information
- CAS
3762-25-2- Standard SMILES
CCOP(=O)(Cc1ccc(C)cc1)OCC- InChIKey
QKGBKPZAXXBLJE-UHFFFAOYSA-N- Molecular formula
- C12H19O3P
- Average molar mass
- 242.25 g/mol
- Monoisotopic mass
- 242.1071811
Names & identifiers
- Preferred name
- Diethyl P-((4-methylphenyl)methyl)phosphonate
- IUPAC
- 1-(diethoxyphosphorylmethyl)-4-methylbenzene
- English name
- DIETHYL 4-METHYLBENZYLPHOSPHONATE
- Molecular formula
- C12H19O3P
- Molecular weight
- 242.25
Names & synonyms
diethyl 4-methylbenzylphosphonate3762-25-2Diethyl (4-methylbenzyl)phosphonateKR7824QXJ2DTXSID30191056diethyl [(4-methylphenyl)methyl]phosphonateDIETHYL ((4-METHYLPHENYL)METHYL)PHOSPHONATEdiethyl 4-MBzPRefChem:587170DTXCID40113547Diethyl P-((4-methylphenyl)methyl)phosphonate223-180-4
Show more names
LABOTEST-BB LT01148271Diethyl p-tolylmethylphosphonatediethyl-(4-methylbenzyl)phosphonatDIETHYL (P-METHYLBENZYL)PHOSPHONATEDiethyl(4-Methylbenzyl)phosphonate>Diethyl-4-methylbenzylphosphonate 97%Diethyl 4-methylbenzylphosphonate, 98+%4-methylphenylphosphoric acidiethyl ester
MFCD000413851-(diethoxyphosphorylmethyl)-4-methylbenzene(4-Methylbenzyl)phosphonic Acid Diethyl Ester1qw7EINECS 223-180-4STL220386Diethyl-4-methylbenzylphosphonate, 97%SY048619
Database identifiers
- CAS
3762-25-2- PubChem CID
- 3050
- DTXSID
DTXSID30191056- UNII
- KR7824QXJ2
- EC Number
- 223-180-4
- Nikkaji
- J106.023F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 224
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 110 °C/0.2 · 110 °C/0.2 mmHg (lit.)
- Density
- 1.07 g/mL · 1.07 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.497(lit.)
- Flash point
- 230 °F · 230 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 2940626 · 2940626
- InChI
- InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
- InChIKey
- QKGBKPZAXXBLJE-UHFFFAOYSA-N
- SMILES
- P(CC1=CC=C(C)C=C1)(=O)(OCC)OCC
- CAS DataBase Reference
- 3762 · 3762-25-2(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 29319000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesReactant involved in:Synthesis of stilbenes via oxidation and Horner-Emmons reactionsIntramolecular cyclization of aryl ethers, amines, and amidesStudies of the effects of functional groups on the performance of blue organic LEDsOlefination reactionsPreparation of antimalarial agents
Related reactions
2 records
Compound notes
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