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145742-34-3 molecular structure
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4,5-difluoro-2-methoxybenzaldehyde

ChemBase ID: 93977
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
O=Cc1c(cc(c(c1)F)F)OC
Canonical SMILES:
COc1cc(F)c(cc1C=O)F
InChI:
InChI=1S/C8H6F2O2/c1-12-8-3-7(10)6(9)2-5(8)4-11/h2-4H,1H3
InChIKey:
ZCLXUHQRYFUSLE-UHFFFAOYSA-N

Cite this record

CBID:93977 http://www.chembase.cn/molecule-93977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-difluoro-2-methoxybenzaldehyde
IUPAC Traditional name
4,5-difluoro-2-methoxybenzaldehyde
Synonyms
4,5-Difluoro-2-methoxybenzaldehyde
4,5-Difluoro-2-methoxybenzaldehyde
4,5-二氟-2-甲氧基苯甲醛
CAS Number
145742-34-3
EC Number
None
MDL Number
MFCD06246884
PubChem SID
162080632
PubChem CID
15434552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15434552 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 14.271288 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air & Light Sensitive expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
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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