Dimethyl 2-oxo-3-phenoxypropylphosphonate

HCID 580104

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Basic information

CAS: 40665-68-7
Standard SMILES: COP(=O)(CC(=O)COc1ccccc1)OC
InChIKey: NQTSTBMCCAVWOS-UHFFFAOYSA-N
Molecular formula: C11H15O5P
Average molar mass: 258.21 g/mol
Monoisotopic mass: 258.06571057

Names & identifiers

Preferred name: Dimethyl 2-oxo-3-phenoxypropylphosphonate
IUPAC: 1-dimethoxyphosphoryl-3-phenoxypropan-2-one
English name: Dimethyl(3-phenoxy-2-oxopropyl)phosphonate
Molecular formula: C11H15O5P
Molecular weight: 258.21

Names & synonyms

40665-68-7Dimethyl 2-oxo-3-phenoxypropylphosphonateDTXSID30342248RefChem:338538DTXCID90293328Dimethyl (2-oxo-3-phenoxypropyl)phosphonateDimethyl(3-phenoxy-2-oxopropyl)phosphonate1-dimethoxyphosphoryl-3-phenoxypropan-2-oneDimethyl (3-phenoxy-2-oxoproyl)phosphonateDIMETHYL (3-PHENOXYACETONYL)PHOSPHONATEMFCD00010225Tafluprost Impurity 10

Show more names

Latanoprost intEnprostil intermediatesTafluprost intermediatesDimethyl (2-oxo-3-phenoxypropyl)[2-Oxo-3phenoxy-propyl]-phosphonicDIMETHYL)2-OXO-3-PHENOXPROPYL)PHOSPHONATEDimethyl(2-oxo-3-phenoxypropyl)phosphonate

P-(2-oxo-3-Phenoxypropyl)phosphonic Acid Dimethyl Ester; (2-oxo-3-Phenoxypropyl)phosphonic Acid Dimethyl Ester; (2-Oxo-3-phenoxypropyl)phosphonic Acid Dimethyl Ester; Dimethyl (2-oxo-3-phenoxypropyl)phosphonate; Dimethyl (3-Phenoxyacetonyl)phosphonate; Dimethyl 3-{Phenoxy-2-oxopropylphosphonatePhosphonic acid, (2-oxo-3-phenoxypropyl)-, dimethyl esterPhosphonic acid, P-(2-oxo-3-phenoxypropyl)-, dimethyl ester7MYZ6P2U9Q(3-Phenoxyacetonyl)phosphonic Acid Dimethyl EsterDIMETHYL (3-PHENOXY-2-OXOPROPYL)PHOSPHONATESCHEMBL244446(2-Oxo-3-phenoxypropyl)phosphonic Acid Dimethyl Ester

Database identifiers

CAS: 40665-68-7
PubChem CID: 580104
DTXSID: DTXSID30342248
UNII: 7MYZ6P2U9Q
Nikkaji: J236.446H

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 278

Physicochemical properties

Melting point: 38 · 38 - 40°C
Boiling point: 175 °C/0.5mmHg · 175°C/0.5mmHg(lit.)
Density: 1.209 · 1.209±0.06 g/cm3(Predicted)
refractive index: 1.515 · 1.5150-1.5190
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Yellow Oil
Specific Gravity: 1.07 · 1.07
InChI: InChI=1S/C11H15O5P/c1-14-17(13,15-2)9-10(12)8-16-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKey: NQTSTBMCCAVWOS-UHFFFAOYSA-N
SMILES: P(CC(=O)COC1=CC=CC=C1)(=O)(OC)OC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 2931499090 · 2931499090

Safety & regulation

Safety data

hs_code: 2931499090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Applications

UsesDimethyl (3-phenoxy-2-oxoproyl)phosphonate Travopropst (T715600), a selective FP prostaglandin receptor agonist. Isopropyl ester of (+)-fluprostenol. Antiglaucoma. Used in the synthesis ofnovel prostanoid thromboxane A2 agonists.