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3547-07-7 molecular structure
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4-(4-chlorophenoxy)butanoic acid

ChemBase ID: 31465
Molecular Formular: C10H11ClO3
Molecular Mass: 214.64554
Monoisotopic Mass: 214.03967189
SMILES and InChIs

SMILES:
C(=O)(O)CCCOc1ccc(Cl)cc1
Canonical SMILES:
OC(=O)CCCOc1ccc(cc1)Cl
InChI:
InChI=1S/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKey:
SIYAHZSHQIPQLY-UHFFFAOYSA-N

Cite this record

CBID:31465 http://www.chembase.cn/molecule-31465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenoxy)butanoic acid
IUPAC Traditional name
4-(4-chlorophenoxy)butanoic acid
Synonyms
4-(4-Chloro-phenoxy)-butyric acid
4-(4-chlorophenoxy)butanoic acid
CAS Number
3547-07-7
MDL Number
MFCD00040911
PubChem SID
160994772
PubChem CID
19077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 0.80385333  LogD (pH = 7.4) -0.79761326 
Log P 2.4232764  Molar Refractivity 52.865 cm3
Polarizability 20.797127 Å3 Polar Surface Area 46.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.8857605  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 116°C expand Show data source
Hydrophobicity(logP)
2.891 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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