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50921-39-6 molecular structure
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1-(4-chlorophenyl)cyclobutane-1-carboxylic acid

ChemBase ID: 122926
Molecular Formular: C11H11ClO2
Molecular Mass: 210.65684
Monoisotopic Mass: 210.04475727
SMILES and InChIs

SMILES:
C1(C(=O)O)(c2ccc(cc2)Cl)CCC1
Canonical SMILES:
OC(=O)C1(CCC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
InChIKey:
XYSRHOKREWGGFE-UHFFFAOYSA-N

Cite this record

CBID:122926 http://www.chembase.cn/molecule-122926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
IUPAC Traditional name
1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
Synonyms
1-(4-chlorophenyl)cyclobutanecarboxylic acid
1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid
1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid
1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
1-(4-氯苯基)-1-环丁羧酸
CAS Number
50921-39-6
EC Number
256-847-3
MDL Number
MFCD00001324
PubChem SID
162217279
PubChem CID
602761

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9416595  H Acceptors
H Donor LogD (pH = 5.5) 1.7293142 
LogD (pH = 7.4) 0.10331142  Log P 3.294882 
Molar Refractivity 54.0447 cm3 Polarizability 21.198818 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
80 - 82°C expand Show data source
Hydrophobicity(logP)
3.03 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
Purity
94% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H11ClO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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