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7494-76-0 molecular structure
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4-phenylcyclohexane-1-carboxylic acid

ChemBase ID: 12500
Molecular Formular: C13H16O2
Molecular Mass: 204.26494
Monoisotopic Mass: 204.11502975
SMILES and InChIs

SMILES:
C1C(CCC(C1)C(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)C1CCC(CC1)c1ccccc1
InChI:
InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,15)
InChIKey:
SYYSTPDYCASVSQ-UHFFFAOYSA-N

Cite this record

CBID:12500 http://www.chembase.cn/molecule-12500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylcyclohexane-1-carboxylic acid
IUPAC Traditional name
4-phenylcyclohexane-1-carboxylic acid
Synonyms
4-Phenyl-cyclohexanecarboxylic acid
4-phenylcyclohexane-1-carboxylic acid
CAS Number
7494-76-0
MDL Number
MFCD00452664
PubChem SID
160975807
PubChem CID
344812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 344812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.804447  H Acceptors
H Donor LogD (pH = 5.5) 2.5363102 
LogD (pH = 7.4) 0.7621596  Log P 3.3109796 
Molar Refractivity 58.4895 cm3 Polarizability 22.920946 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.245 expand Show data source
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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