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Molecule
ID:70406
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₄H₁₂O
Molecular Mass
196.24448
Exact Mass
196.088815
Charge
0
InChI
InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
WXPWZZHELZEVPO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)c1ccccc1
Isomeric Smiles
C(=O)(c1ccc(cc1)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9460201
LogD (pH = 7.4)
3.9460201
Log P
3.9460201
Molar Refractivity
61.6747
Polarizability
23.796497
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
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RDKit
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Synonyms
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IUPAC name
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IUPAC Traditional name
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Physical Property
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
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TRC
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR11067
MP Biomedicals
05206524
Sigma Aldrich
M29959
TRC
M288770
Enamine
EN300-20231
Bide Pharmatech
BD98986
Alfa Aesar
A15479
Matrix Scientific
075944
Academic Data
PubChem
8652
Names and Identifiers
Synonyms
Phenyl(p-tolyl)methanone
4-Methylbenzophenone 99%
(4-Methylphenyl)(phenyl)methanone
4-Benzoyltoluene
4-Methylbenzophenone
p-Methylbenzophenone
(Phenyl)(4-methylphenyl)methanone
p-METHYLBENZOPHENONE
NSC 4898
4-Methylphenyl Phenyl Ketone
p-Benzoyltoluene
(4-Methylphenyl)phenylmethanone
Phenyl p-Tolyl Ketone
Phenyl(4-tolyl)methanone
4-Methylbenzophenone
4-甲基二苯甲酮
(4-methylphenyl)(phenyl)methanone
4-甲基苯甲酮
IUPAC name
(4-methylphenyl)(phenyl)methanone
IUPAC Traditional name
(4-methylphenyl)(phenyl)methanone
Registration numbers
Beilstein Number
1909310
MDL Number
MFCD00008553
CAS Number
134-84-9
EC Number
205-159-1
Merck Index
147317
PubChem SID
24896789
162036125
PubChem CID
8652
Molecule Details
MP Biomedicals
05206524
MP Biomedicals Rare Chemical collection
Sigma Aldrich
M29959
Packaging
10, 50, 250 g in poly bottle
TRC
M288770
Benzophenone estrogenicity toxicity structure activity.
References
PubChem Literature
From Data Sources
•
Routledge, E., et al.: Biol. Chem., 272, 3280 (1994)
•
Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1994)
•
Gantichev, T., et al.: J. Med. Chem., 37, 4164 (1994)
Bioactivity
PubChem BioAssay
Registration numbers
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Beilstein Number
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MDL Number
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CAS Number
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EC Number
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Merck Index
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PubChem SID
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PubChem CID
Properties
Safety Information
MSDS Link
Download link
Source
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Source
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TSCA Listed
false
Source
是
Source
Storage Warning
IRRITANT
Source
Harmful/Irritant
Source
RTECS
DJ1750000
Source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Source
German water hazard class
3
Source
Product Information
Purity
95+%
Source
99%
Source
95%
Source
98%
Source
Certificate of Analysis
Download link
Source
Download link
Source
CH3C6H4COC6H5
Source
Physical Property
Boiling Point
326°C
Source
326 °C(lit.)
Source
326°C
Source
Melting Point
56.5-57°C
Source
56.5-57 °C(lit.)
Source
51 - 53°C
Source
53-57°C
Source
3.679
Source
143°C(289°F)
Source
Linear Formula
Hydrophobicity(logP)
Flash Point