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10425-05-5 molecular structure
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2-benzoyl-4-tert-butylphenol

ChemBase ID: 79617
Molecular Formular: C17H18O2
Molecular Mass: 254.32362
Monoisotopic Mass: 254.13067982
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)C(C)(C)C)O)c1ccccc1
Canonical SMILES:
Oc1ccc(cc1C(=O)c1ccccc1)C(C)(C)C
InChI:
InChI=1S/C17H18O2/c1-17(2,3)13-9-10-15(18)14(11-13)16(19)12-7-5-4-6-8-12/h4-11,18H,1-3H3
InChIKey:
IAAWULFRQOKLJI-UHFFFAOYSA-N

Cite this record

CBID:79617 http://www.chembase.cn/molecule-79617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzoyl-4-tert-butylphenol
IUPAC Traditional name
2-benzoyl-4-tert-butylphenol
Synonyms
[5-(tert-butyl)-2-hydroxyphenyl](phenyl)methanone
CAS Number
10425-05-5
MDL Number
MFCD00102126
PubChem SID
162044380
PubChem CID
517837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR22099 external link Add to cart Please log in.
Data Source Data ID
PubChem 517837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.406023  H Acceptors
H Donor LogD (pH = 5.5) 5.3235545 
LogD (pH = 7.4) 5.2835374  Log P 5.32409 
Molar Refractivity 77.2803 cm3 Polarizability 29.89317 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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