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131728-94-4 molecular structure
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8-(chloromethyl)-6-fluoro-2,4-dihydro-1,3-benzodioxine

ChemBase ID: 8658
Molecular Formular: C9H8ClFO2
Molecular Mass: 202.6100232
Monoisotopic Mass: 202.0196854
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)COCO2)CCl)F
Canonical SMILES:
ClCc1cc(F)cc2c1OCOC2
InChI:
InChI=1S/C9H8ClFO2/c10-3-6-1-8(11)2-7-4-12-5-13-9(6)7/h1-2H,3-5H2
InChIKey:
FMONGDHUPLQOCP-UHFFFAOYSA-N

Cite this record

CBID:8658 http://www.chembase.cn/molecule-8658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(chloromethyl)-6-fluoro-2,4-dihydro-1,3-benzodioxine
IUPAC Traditional name
8-(chloromethyl)-6-fluoro-2,4-dihydro-1,3-benzodioxine
Synonyms
8-(chloromethyl)-6-fluoro-4H-1,3-benzodioxine
8-(Chloromethyl)-6-fluorobenzo-1,3-dioxane
8-(Chloromethyl)-6-fluoro-4H-1,3-benzodioxine 97%
8-(chloromethyl)-6-fluoro-4H-benzo[d][1,3]dioxine
CAS Number
131728-94-4
MDL Number
MFCD00052603
PubChem SID
160971965
PubChem CID
2780137

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3598714  LogD (pH = 7.4) 2.3598714 
Log P 2.3598714  Molar Refractivity 47.0121 cm3
Polarizability 18.089725 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81 - 83°C expand Show data source
81-84°C expand Show data source
Hydrophobicity(logP)
1.956 expand Show data source
Storage Warning
Corrosive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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