Home > Compound List > Compound details
73960-07-3 molecular structure
click picture or here to close

4-(difluoromethoxy)benzaldehyde

ChemBase ID: 9632
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
C(Oc1ccc(C=O)cc1)(F)F
Canonical SMILES:
O=Cc1ccc(cc1)OC(F)F
InChI:
InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-5,8H
InChIKey:
ZWCXOJYJJINQGU-UHFFFAOYSA-N

Cite this record

CBID:9632 http://www.chembase.cn/molecule-9632.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(difluoromethoxy)benzaldehyde
IUPAC Traditional name
4-(difluoromethoxy)benzaldehyde
Synonyms
1-(Difluoromethoxy)-4-formylbenzene
4-(Difluoromethoxy)benzaldehyde 98%
4-(Difluoromethoxy)benzaldehyde
4-(Difluoromethoxy)benzaldehyde
4-(二氟甲氧基)苯甲醛
CAS Number
73960-07-3
EC Number
277-653-5
MDL Number
MFCD00042252
Beilstein Number
3049286
PubChem SID
160972939
24870638
PubChem CID
2736986

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 14.331884 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)
Boiling Point
222 °C(lit.) expand Show data source
222°C expand Show data source
58-60°C/0.5mm expand Show data source
Flash Point
108°C expand Show data source
108°C(226°F) expand Show data source
109 °C expand Show data source
228.2 °F expand Show data source
Density
1.295 expand Show data source
1.302 expand Show data source
1.302 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.504 expand Show data source
1.5040 expand Show data source
n20/D 1.503(lit.) 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
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
F2CHOC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 470112 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle