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134-84-9 molecular structure
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(4-methylphenyl)(phenyl)methanone

ChemBase ID: 70406
Molecular Formular: C14H12O
Molecular Mass: 196.24448
Monoisotopic Mass: 196.088815
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)C)c1ccccc1
Canonical SMILES:
Cc1ccc(cc1)C(=O)c1ccccc1
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

Cite this record

CBID:70406 http://www.chembase.cn/molecule-70406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methylphenyl)(phenyl)methanone
IUPAC Traditional name
(4-methylphenyl)(phenyl)methanone
Synonyms
Phenyl(p-tolyl)methanone
(4-Methylphenyl)(phenyl)methanone
4-Methylbenzophenone 99%
4-Methylbenzophenone
(4-methylphenyl)(phenyl)methanone
(Phenyl)(4-methylphenyl)methanone
4-Benzoyltoluene
4-Methylphenyl Phenyl Ketone
NSC 4898
Phenyl p-Tolyl Ketone
Phenyl(4-tolyl)methanone
p-Benzoyltoluene
p-Methylbenzophenone
4-Methylbenzophenone
(4-Methylphenyl)phenylmethanone
p-METHYLBENZOPHENONE
4-甲基二苯甲酮
4-甲基苯甲酮
CAS Number
134-84-9
EC Number
205-159-1
MDL Number
MFCD00008553
Beilstein Number
1909310
Merck Index
147317
PubChem SID
162036125
24896789
PubChem CID
8652

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9460201  LogD (pH = 7.4) 3.9460201 
Log P 3.9460201  Molar Refractivity 61.6747 cm3
Polarizability 23.796497 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)
Melting Point
51 - 53°C expand Show data source
53-57°C expand Show data source
56.5-57 °C(lit.) expand Show data source
56.5-57°C expand Show data source
Boiling Point
326 °C(lit.) expand Show data source
326°C expand Show data source
326°C expand Show data source
Flash Point
143°C(289°F) expand Show data source
Hydrophobicity(logP)
3.679 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
RTECS
DJ1750000 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
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3C6H4COC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05206524 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M29959 external link
Packaging
10, 50, 250 g in poly bottle
Toronto Research Chemicals - M288770 external link
Benzophenone estrogenicity toxicity structure activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gantichev, T., et al.: J. Med. Chem., 37, 4164 (1994)
  • • Routledge, E., et al.: Biol. Chem., 272, 3280 (1994)
  • • Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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