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1641-17-4 molecular structure
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5-methoxy-2-(4-methylbenzoyl)phenol

ChemBase ID: 123352
Molecular Formular: C15H14O3
Molecular Mass: 242.26986
Monoisotopic Mass: 242.09429431
SMILES and InChIs

SMILES:
c1(C(=O)c2ccc(cc2)C)c(cc(cc1)OC)O
Canonical SMILES:
COc1ccc(c(c1)O)C(=O)c1ccc(cc1)C
InChI:
InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3
InChIKey:
MJVGBKJNTFCUJM-UHFFFAOYSA-N

Cite this record

CBID:123352 http://www.chembase.cn/molecule-123352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-(4-methylbenzoyl)phenol
IUPAC Traditional name
mexenone
Synonyms
(2-hydroxy-4-methoxyphenyl)(p-tolyl)methanone
Mexenone
2-Hydroxy-4-methoxy-4'-methylbenzophenone
2-羟基-4-甲氧基-4'-甲基二苯甲酮
CAS Number
1641-17-4
EC Number
216-688-2
MDL Number
MFCD00017172
Beilstein Number
1972646
Merck Index
146167
PubChem SID
162217705
PubChem CID
71645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0760164  H Acceptors
H Donor LogD (pH = 5.5) 4.123494 
LogD (pH = 7.4) 3.6491833  Log P 4.1347837 
Molar Refractivity 70.1188 cm3 Polarizability 26.862444 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-100°C 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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