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863324-23-6 molecular structure
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4-(chloromethyl)oxane

ChemBase ID: 267420
Molecular Formular: C6H11ClO
Molecular Mass: 134.60394
Monoisotopic Mass: 134.04984265
SMILES and InChIs

SMILES:
O1CCC(CCl)CC1
Canonical SMILES:
ClCC1CCOCC1
InChI:
InChI=1S/C6H11ClO/c7-5-6-1-3-8-4-2-6/h6H,1-5H2
InChIKey:
DULFMEBLCDFSDB-UHFFFAOYSA-N

Cite this record

CBID:267420 http://www.chembase.cn/molecule-267420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)oxane
IUPAC Traditional name
4-(chloromethyl)oxane
Synonyms
4-(chloromethyl)oxane
4-(CHLOROMETHYL)TETRAHYDRO-2H-PYRAN
CAS Number
863324-23-6
MDL Number
MFCD16745652
PubChem SID
164323330
PubChem CID
62386193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 62386193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2578017  LogD (pH = 7.4) 1.2578017 
Log P 1.2578017  Molar Refractivity 34.6058 cm3
Polarizability 13.587043 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.187 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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