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451-40-1 molecular structure
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1,2-diphenylethan-1-one

ChemBase ID: 107040
Molecular Formular: C14H12O
Molecular Mass: 196.24448
Monoisotopic Mass: 196.088815
SMILES and InChIs

SMILES:
O=C(Cc1ccccc1)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey:
OTKCEEWUXHVZQI-UHFFFAOYSA-N

Cite this record

CBID:107040 http://www.chembase.cn/molecule-107040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diphenylethan-1-one
IUPAC Traditional name
2-phenylacetophenone
Synonyms
1,2-Diphenylethanone
1,2-Diphenylethan-1-one
2-Phenylacetophenone
Desoxybenzoin
NSC 131456
NSC 249236
NSC 6097
Phenyl Benzyl Ketone
Phenylmethyl Phenyl Ketone
α-Phenylacetophenone
2-Phenylacetophenone
Benzyl phenyl ketone
Deoxybenzoin
2-Phenylacetophenone
Deoxybenzoin
BENZYL PHENYL KETONE
1,2-diphenylethanone
苄基苯基酮
二苯乙酮
苄基苯基酮
二苯基乙酮
二苯乙酮
CAS Number
451-40-1
EC Number
207-193-2
MDL Number
MFCD00003081
Beilstein Number
1072876
PubChem SID
24858734
24893863
162093437
PubChem CID
9948

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.946523  H Acceptors
H Donor LogD (pH = 5.5) 3.3652332 
LogD (pH = 7.4) 3.3652332  Log P 3.3652332 
Molar Refractivity 61.1827 cm3 Polarizability 23.707296 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
methanol: soluble0.1 g/mL, clear expand Show data source
Apperance
White Solid expand Show data source
Melting Point
52-56 °C expand Show data source
53-57°C expand Show data source
54-55 °C(lit.) expand Show data source
55 - 57°C expand Show data source
55-58°C expand Show data source
Boiling Point
319-321°C expand Show data source
320 °C(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.2 expand Show data source
Hydrophobicity(logP)
3.349 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
AM9662500 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
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95% expand Show data source
97% 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
C6H5COCH2C6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05202318 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D4369 external link
Packaging
25 g in poly bottle
Toronto Research Chemicals - P319250 external link
A benzoin derivative used as a photoinitiator in vinyl polymerization.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Merlin, A. et al.: J. Chim. Phsy. Phys.-Chim. Biol., 78, 267 (1981)
  • • Taylor, L.J. et al.: J. Appl. Polym. Sci., 26, 2917 (1981)
  • • Reaction with acetonitrile and phosphorus oxychloride provides a simple direct route to the 3-arylisoquinoline system: Tetrahedron, 44, 6681 (1988):
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PATENTS

PATENTS

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INTERNET

INTERNET

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