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306934-87-2 molecular structure
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6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde

ChemBase ID: 95521
Molecular Formular: C9H7FO3
Molecular Mass: 182.1484832
Monoisotopic Mass: 182.0379223
SMILES and InChIs

SMILES:
O1c2c(cc(cc2COC1)F)C=O
Canonical SMILES:
O=Cc1cc(F)cc2c1OCOC2
InChI:
InChI=1S/C9H7FO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
InChIKey:
NUQNWDKKRFXBPK-UHFFFAOYSA-N

Cite this record

CBID:95521 http://www.chembase.cn/molecule-95521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
IUPAC Traditional name
6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
Synonyms
6-Fluoro-4H-1,3-benzodioxine-8-carboxaldehyde
6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde
CAS Number
306934-87-2
MDL Number
MFCD02677682
PubChem SID
162082170
PubChem CID
2779905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4851316  LogD (pH = 7.4) 1.4851316 
Log P 1.4851316  Molar Refractivity 43.7292 cm3
Polarizability 16.320692 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116-117°C expand Show data source
123 - 125°C expand Show data source
Hydrophobicity(logP)
1.009 expand Show data source
Storage Warning
Irritant/Store under inert gas expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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