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151157-55-0 molecular structure
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1-(3-chlorophenyl)cyclobutane-1-carboxylic acid

ChemBase ID: 90653
Molecular Formular: C11H11ClO2
Molecular Mass: 210.65684
Monoisotopic Mass: 210.04475727
SMILES and InChIs

SMILES:
OC(=O)C1(c2cccc(c2)Cl)CCC1
Canonical SMILES:
Clc1cccc(c1)C1(CCC1)C(=O)O
InChI:
InChI=1S/C11H11ClO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKey:
RCVMSQRTMODMHH-UHFFFAOYSA-N

Cite this record

CBID:90653 http://www.chembase.cn/molecule-90653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)cyclobutane-1-carboxylic acid
IUPAC Traditional name
1-(3-chlorophenyl)cyclobutane-1-carboxylic acid
Synonyms
1-Carboxy-1-(3-chlorophenyl)cyclobutane
1-(1-Carboxycyclobut-1-yl)-3-chlorobenzene
1-(3-Chlorophenyl)cyclobutane-1-carboxylic acid
1-(3-chlorophenyl)cyclobutanecarboxylic acid
CAS Number
151157-55-0
MDL Number
MFCD03408895
PubChem SID
162077430
PubChem CID
644449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 644449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.94164  H Acceptors
H Donor LogD (pH = 5.5) 1.7292953 
LogD (pH = 7.4) 0.103300795  Log P 3.294882 
Molar Refractivity 54.0447 cm3 Polarizability 21.199402 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)
Melting Point
101 - 103°C expand Show data source
Hydrophobicity(logP)
3.03 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
95% expand Show data source
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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