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85684-61-3 molecular structure
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3-(difluoromethoxy)benzaldehyde

ChemBase ID: 9619
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
c1ccc(cc1C=O)OC(F)F
Canonical SMILES:
O=Cc1cccc(c1)OC(F)F
InChI:
InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-5,8H
InChIKey:
HFIUSWPRDIPIPN-UHFFFAOYSA-N

Cite this record

CBID:9619 http://www.chembase.cn/molecule-9619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(difluoromethoxy)benzaldehyde
IUPAC Traditional name
3-(difluoromethoxy)benzaldehyde
Synonyms
3-(Difluoromethoxy)benzaldehyde
1-(Difluoromethoxy)-3-formylbenzene
3-(Difluoromethoxy)benzaldehyde 98%
3-(Difluoromethoxy)benzaldehyde
3-(二氟甲氧)苯甲醛
CAS Number
85684-61-3
EC Number
None
MDL Number
MFCD00236222
PubChem SID
160972926
PubChem CID
2736985

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4548352  LogD (pH = 7.4) 2.4548352 
Log P 2.4548352  Molar Refractivity 39.1141 cm3
Polarizability 14.332353 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)
Hydrophobicity(logP)
2.225 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Store under Argon 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
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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