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22679-54-5 molecular structure
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(4-tert-butylphenyl)(phenyl)methanone

ChemBase ID: 87758
Molecular Formular: C17H18O
Molecular Mass: 238.32422
Monoisotopic Mass: 238.1357652
SMILES and InChIs

SMILES:
O=C(c1ccccc1)c1ccc(cc1)C(C)(C)C
Canonical SMILES:
O=C(c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C17H18O/c1-17(2,3)15-11-9-14(10-12-15)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKey:
DFYJCXSOGSYMAJ-UHFFFAOYSA-N

Cite this record

CBID:87758 http://www.chembase.cn/molecule-87758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-tert-butylphenyl)(phenyl)methanone
IUPAC Traditional name
(4-tert-butylphenyl)(phenyl)methanone
Synonyms
4-tert-Butylbenzophenone
4-tert-Butylbenzophenone 97%
4-叔丁基苯并苯基酮
CAS Number
22679-54-5
EC Number
245-154-1
MDL Number
MFCD00017255
Beilstein Number
2100075
PubChem SID
162074798
PubChem CID
89790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.977655  LogD (pH = 7.4) 4.977655 
Log P 4.977655  Molar Refractivity 75.2994 cm3
Polarizability 29.334953 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
38-40°C expand Show data source
38-42°C expand Show data source
Boiling Point
168-170°C/2mm expand Show data source
Flash Point
150°C(302°F) expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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