Home > Compound List > Compound details
398456-82-1 molecular structure
click picture or here to close

3-bromo-2,6-difluorobenzaldehyde

ChemBase ID: 99812
Molecular Formular: C7H3BrF2O
Molecular Mass: 220.9989264
Monoisotopic Mass: 219.93353316
SMILES and InChIs

SMILES:
O=Cc1c(c(ccc1F)Br)F
Canonical SMILES:
O=Cc1c(F)ccc(c1F)Br
InChI:
InChI=1S/C7H3BrF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-3H
InChIKey:
OXBHKEYDKAWFLS-UHFFFAOYSA-N

Cite this record

CBID:99812 http://www.chembase.cn/molecule-99812.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2,6-difluorobenzaldehyde
IUPAC Traditional name
3-bromo-2,6-difluorobenzaldehyde
Synonyms
3-Bromo-2,6-difluorobenzaldehyde 98%
3-Bromo-2,6-difluorobenzaldehyde
3-BroMo-2,6-difluorobenzaldehyde
3-溴-2,6-二氟苯甲醛
CAS Number
398456-82-1
EC Number
None
MDL Number
MFCD08282773
PubChem SID
162086059
PubChem CID
22139701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22139701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7399046  LogD (pH = 7.4) 2.7399046 
Log P 2.7399046  Molar Refractivity 40.6976 cm3
Polarizability 14.855888 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-57°C expand Show data source
53-57°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Light Sensitive/Air Sensitive/Store under Argon 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
98% expand Show data source

DETAILS

DETAILS

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