Home > Compound List > Compound details
120-46-7 molecular structure
click picture or here to close

1,3-diphenylpropane-1,3-dione

ChemBase ID: 78370
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
O=C(c1ccccc1)CC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)CC(=O)c1ccccc1
InChI:
InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey:
NZZIMKJIVMHWJC-UHFFFAOYSA-N

Cite this record

CBID:78370 http://www.chembase.cn/molecule-78370.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diphenylpropane-1,3-dione
IUPAC Traditional name
dibenzoylmethane
Synonyms
1,3-Diphenylpropane-1,3-dione
Dibenzoylmethane
1,3-Diphenyl-1,3-propanedione
Dibenzoylmethane
1,3-Diphenyl-1,3-propanedione
Dibenzoylmethane
1,3-Diphenylpropane-1,3-dione
Dppd-H
二苯甲酰基甲烷
1,3-二苯基-1,3-丙二酮
1,3-二苯基-1,3-丙二酮
二苯甲酰基甲烷
CAS Number
120-46-7
EC Number
204-398-9
MDL Number
MFCD00003085
Beilstein Number
514910
Merck Index
143009
PubChem SID
162043139
24893746
PubChem CID
8433

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.988752  H Acceptors
H Donor LogD (pH = 5.5) 3.1773467 
LogD (pH = 7.4) 3.1762435  Log P 3.1773608 
Molar Refractivity 66.622 cm3 Polarizability 25.561909 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
76-78 °C expand Show data source
76-80°C expand Show data source
76-80°C expand Show data source
77-79 °C(lit.) expand Show data source
Boiling Point
219-221 °C/18 mmHg(lit.) expand Show data source
219-221°C/18mm expand Show data source
219-221°C/18mm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
TZ1930000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(C6H5CO)2CH2 expand Show data source
C6H5COCH2COC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201718 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150850 external link
Reagent for uranium determination.
Sigma Aldrich - D33454 external link
Packaging
25, 100 g in poly bottle
Sigma Aldrich - 33570 external link
Other Notes
Reagent for the extraction of various metals; reagent for the determination of uranium(VI)1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chelating ligand, e.g. for metal extraction. Reagent for uranium: Anal. Chim. Acta, 108, 437 (1979).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle