2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione

HCID 84848

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Basic information

CAS: 15231-78-4
Standard SMILES: CC1(C)OC(=O)C(c2ccccc2)C(=O)O1
InChIKey: NTUAHNQWHPQAMB-UHFFFAOYSA-N
Molecular formula: C12H12O4
Average molar mass: 220.22 g/mol
Monoisotopic mass: 220.07355886

Names & identifiers

Preferred name: 2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
IUPAC: 2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione
English name: 2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
Molecular formula: C12H12O4
Molecular weight: 220.22

Names & synonyms

2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione15231-78-4EINECS 239-278-5AI3-39040DTXSID201649961,3-Dioxane-4,6-dione, 2,2-dimethyl-5-phenyl-RefChem:81072DTXCID1087487239-278-5NTUAHNQWHPQAMB-UHFFFAOYSA-NMFCD000066361,3-Dioxane-4,6-dione,2,2-dimethyl-5-phenyl-

Show more names

PHENYLMELDRUMS ACIDIsopropylidenephenylmalonate2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione>2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione,98%2,2-DIMETHYL-5-PHENYL-1,3-DIOXANE-4,6-DIONE 98%

5-Phenylmeldrum's AcidSCHEMBL1713659ALBB-030463GEO-01209AKOS005257530AS-65819SY053673DB-043138

Database identifiers

CAS: 15231-78-4
PubChem CID: 84848
DTXSID: DTXSID20164996
EC Number: 239-278-5
Nikkaji: J218.382J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 135 · 135-140 °C
Boiling point: 321.16 °C · 321.16°C (rough estimate)
Density: 1.2313 · 1.2313 (rough estimate)
refractive index: 1.716 · 1.7160 (estimate)
pka: 11.85 · 11.85±0.40(Predicted)
form: powder to crystal
color: White to Almost white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H227
Precautionary statements: 210 · P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26
HS Code: 29329900 · 29329900

Safety & regulation

Safety data

hs_code: 29329900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 37/39-26
Hazard statements: H302-H227
Precautionary statements: P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501