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4039-92-3 molecular structure
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1-(chloromethyl)-4-phenoxybenzene

ChemBase ID: 289234
Molecular Formular: C13H11ClO
Molecular Mass: 218.67884
Monoisotopic Mass: 218.04984265
SMILES and InChIs

SMILES:
ClCc1ccc(Oc2ccccc2)cc1
Canonical SMILES:
ClCc1ccc(cc1)Oc1ccccc1
InChI:
InChI=1S/C13H11ClO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10H2
InChIKey:
IATNZRYVIRYKDJ-UHFFFAOYSA-N

Cite this record

CBID:289234 http://www.chembase.cn/molecule-289234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-4-phenoxybenzene
IUPAC Traditional name
1-(chloromethyl)-4-phenoxybenzene
Synonyms
1-(Chloromethyl)-4-phenoxybenzene
CAS Number
4039-92-3
MDL Number
MFCD11184365
PubChem SID
180674765
PubChem CID
520994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD217674 Please log in.
Data Source Data ID
PubChem 520994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0607753  LogD (pH = 7.4) 4.0607753 
Log P 4.0607753  Molar Refractivity 62.1657 cm3
Polarizability 24.312231 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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