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162401-70-9 molecular structure
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4-(difluoromethoxy)-3-methoxybenzaldehyde

ChemBase ID: 17370
Molecular Formular: C9H8F2O3
Molecular Mass: 202.1548264
Monoisotopic Mass: 202.04415056
SMILES and InChIs

SMILES:
c1(OC(F)F)c(cc(C=O)cc1)OC
Canonical SMILES:
COc1cc(C=O)ccc1OC(F)F
InChI:
InChI=1S/C9H8F2O3/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-5,9H,1H3
InChIKey:
KGPOVKAYCXTCQS-UHFFFAOYSA-N

Cite this record

CBID:17370 http://www.chembase.cn/molecule-17370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(difluoromethoxy)-3-methoxybenzaldehyde
IUPAC Traditional name
4-(difluoromethoxy)-3-methoxybenzaldehyde
Synonyms
4-Difluoromethoxy-3-methoxy-benzaldehyde
4-(Difluoromethoxy)-3-methoxybenzaldehyde, JRD
3-Methoxy-4-(difluoromethoxy)benzaldehyde
4-(Difluoromethoxy)-3-methoxybenzaldehyde
4-(二氟甲氧基)-3-甲氧基苯甲醛, JRD
CAS Number
162401-70-9
MDL Number
MFCD03412217
PubChem SID
160980677
PubChem CID
3161249

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.297164  LogD (pH = 7.4) 2.297164 
Log P 2.297164  Molar Refractivity 45.5773 cm3
Polarizability 16.898159 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
98 - 100°C expand Show data source
Hydrophobicity(logP)
1.896 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
36/38 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 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
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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