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102-04-5 molecular structure
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1,3-diphenylpropan-2-one

ChemBase ID: 108639
Molecular Formular: C15H14O
Molecular Mass: 210.27106
Monoisotopic Mass: 210.10446507
SMILES and InChIs

SMILES:
O=C(Cc1ccccc1)Cc1ccccc1
Canonical SMILES:
O=C(Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey:
YFKBXYGUSOXJGS-UHFFFAOYSA-N

Cite this record

CBID:108639 http://www.chembase.cn/molecule-108639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diphenylpropan-2-one
IUPAC Traditional name
dibenzyl ketone
Synonyms
DIBENZYL KETONE
1,3-Diphenylacetone
Dibenzyl ketone
1,3-Diphenyl-2-propanone
1,3-Diphenyl-2-propanone
1,3-Diphenylacetone
1,3-二苯基丙酮
二苄基甲酮
1,3-二苯基-2-丙酮
1,3-联苯基丙酮
CAS Number
102-04-5
EC Number
203-000-0
MDL Number
MFCD00004795
Beilstein Number
974767
PubChem SID
162094495
24860503
24893606
24901045
PubChem CID
7593
Chemspider ID
21105887
FEMA ID
2397
Wikipedia Title
Dibenzyl_ketone
Council of Europe Number
2054
Flavis Number
7.086

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.090066  H Acceptors
H Donor LogD (pH = 5.5) 3.7749596 
LogD (pH = 7.4) 3.7749593  Log P 3.7749596 
Molar Refractivity 65.6386 cm3 Polarizability 25.574518 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
light yellow solid expand Show data source
Melting Point
32-34 °C expand Show data source
32-34 °C(lit.) expand Show data source
32–34 °C expand Show data source
32-36°C expand Show data source
Boiling Point
330 °C(lit.) expand Show data source
330 °C expand Show data source
330°C 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
149.4 °C expand Show data source
Density
1.04 expand Show data source
1.069 g/cm3 expand Show data source
Organoleptic
plastic; seedy expand Show data source
RTECS
EC2030000 expand Show data source
UC2010030 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Gene Information
human ... EPHX2(2053)mouse ... Ephx2(13850) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
98+% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(C6H5CH2)2CO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208157 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W239704 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum
Sigma Aldrich - D204609 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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