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84392-25-6 molecular structure
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2-[4-(propan-2-yl)phenyl]benzoic acid

ChemBase ID: 52989
Molecular Formular: C16H16O2
Molecular Mass: 240.29704
Monoisotopic Mass: 240.11502975
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1)c1ccc(cc1)C(C)C)O
Canonical SMILES:
CC(c1ccc(cc1)c1ccccc1C(=O)O)C
InChI:
InChI=1S/C16H16O2/c1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(14)16(17)18/h3-11H,1-2H3,(H,17,18)
InChIKey:
ZTBDDZNRMUSDEN-UHFFFAOYSA-N

Cite this record

CBID:52989 http://www.chembase.cn/molecule-52989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(propan-2-yl)phenyl]benzoic acid
IUPAC Traditional name
2-(4-isopropylphenyl)benzoic acid
Synonyms
4-Isopropylbiphenyl-2-carboxylic acid
CAS Number
84392-25-6
MDL Number
MFCD11848834
PubChem SID
162057752
PubChem CID
13629285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057704 external link Add to cart Please log in.
Data Source Data ID
PubChem 13629285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6849763  H Acceptors
H Donor LogD (pH = 5.5) 2.7097428 
LogD (pH = 7.4) 1.2115995  Log P 4.523063 
Molar Refractivity 72.6412 cm3 Polarizability 29.104057 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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