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114672-02-5 molecular structure
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1-benzylcyclobutane-1-carboxylic acid

ChemBase ID: 237581
Molecular Formular: C12H14O2
Molecular Mass: 190.23836
Monoisotopic Mass: 190.09937969
SMILES and InChIs

SMILES:
C1(C(=O)O)(Cc2ccccc2)CCC1
Canonical SMILES:
OC(=O)C1(CCC1)Cc1ccccc1
InChI:
InChI=1S/C12H14O2/c13-11(14)12(7-4-8-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKey:
HMKZTNDNIPVLQW-UHFFFAOYSA-N

Cite this record

CBID:237581 http://www.chembase.cn/molecule-237581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylcyclobutane-1-carboxylic acid
IUPAC Traditional name
1-benzylcyclobutane-1-carboxylic acid
Synonyms
1-benzylcyclobutane-1-carboxylic acid
1-Benzylcyclobutanecarboxylic acid
CAS Number
114672-02-5
MDL Number
MFCD11848869
PubChem SID
164293491
PubChem CID
15670518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15670518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6469746  H Acceptors
H Donor LogD (pH = 5.5) 2.2262855 
LogD (pH = 7.4) 0.4488056  Log P 3.135406 
Molar Refractivity 53.8409 cm3 Polarizability 21.155523 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.806 expand Show data source
Purity
95% expand Show data source
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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