Diethyl P-((4-methylphenyl)methyl)phosphonate

HCID 3050CAS 3762-25-2

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Basic information

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 properties

XLogP: 2.1
Topological polar surface area: 35.5 Å²
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)
FDA UNII: 7824 QXJ2 · KR7824QXJ2
UNSPSC Code: 12352108 · 12352108
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29319000 · 29319000
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

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 · 1 item

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Aladdin Scientific[email protected]

Related reactions

2 records

New reaction record

HRID 414579As reactantuspto-grants-1988_12

HRID 933948As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Linked notes

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