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654-11-5 molecular structure
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3,5-difluoro-4-methoxybenzaldehyde

ChemBase ID: 15431
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
c1(c(cc(cc1F)C=O)F)OC
Canonical SMILES:
COc1c(F)cc(cc1F)C=O
InChI:
InChI=1S/C8H6F2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKey:
KBSLGHDKSCGXKQ-UHFFFAOYSA-N

Cite this record

CBID:15431 http://www.chembase.cn/molecule-15431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoro-4-methoxybenzaldehyde
IUPAC Traditional name
3,5-difluoro-4-methoxybenzaldehyde
Synonyms
3,5-Difluoro-4-methoxybenzaldehyde
3,5-Difluoro-4-methoxybenzaldehyde 99%
3,5-Difluoro-4-methoxybenzaldehyde
3,5-二氟-4-甲氧基苯甲醛
CAS Number
654-11-5
EC Number
None
MDL Number
MFCD04115911
PubChem SID
160978738
PubChem CID
14450860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14450860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8134807  LogD (pH = 7.4) 1.8134807 
Log P 1.8134807  Molar Refractivity 39.538 cm3
Polarizability 14.2722845 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-40°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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