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54839-22-4 molecular structure
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phenyl 4-chlorobutanoate

ChemBase ID: 111000
Molecular Formular: C10H11ClO2
Molecular Mass: 198.64614
Monoisotopic Mass: 198.04475727
SMILES and InChIs

SMILES:
ClCCCC(=O)Oc1ccccc1
Canonical SMILES:
ClCCCC(=O)Oc1ccccc1
InChI:
InChI=1S/C10H11ClO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey:
PGNJLBWZQUKEHW-UHFFFAOYSA-N

Cite this record

CBID:111000 http://www.chembase.cn/molecule-111000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl 4-chlorobutanoate
IUPAC Traditional name
phenyl 4-chlorobutanoate
Synonyms
PHENYL 4-CHLOROBUTYRATE
CAS Number
54839-22-4
PubChem SID
162096208
PubChem CID
98755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05217364 external link Add to cart Please log in.
Data Source Data ID
PubChem 98755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6435246  LogD (pH = 7.4) 2.6435246 
Log P 2.6435246  Molar Refractivity 51.398 cm3
Polarizability 20.268082 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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