Home > Compound List > Compound details
644985-24-0 molecular structure
click picture or here to close

4-bromo-2,3-difluorobenzaldehyde

ChemBase ID: 100559
Molecular Formular: C7H3BrF2O
Molecular Mass: 220.9989264
Monoisotopic Mass: 219.93353316
SMILES and InChIs

SMILES:
O=Cc1c(c(c(cc1)Br)F)F
Canonical SMILES:
O=Cc1ccc(c(c1F)F)Br
InChI:
InChI=1S/C7H3BrF2O/c8-5-2-1-4(3-11)6(9)7(5)10/h1-3H
InChIKey:
IMOLPSNRLZLWQR-UHFFFAOYSA-N

Cite this record

CBID:100559 http://www.chembase.cn/molecule-100559.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,3-difluorobenzaldehyde
IUPAC Traditional name
4-bromo-2,3-difluorobenzaldehyde
Synonyms
1-Bromo-2,3-difluoro-4-formylbenzene
4-Bromo-2,3-difluorobenzaldehyde 99%
4-Bromo-2,3-difluorobenzaldehyde
CAS Number
644985-24-0
MDL Number
MFCD09258953
PubChem SID
162087023
PubChem CID
26986390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26986390 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 14.8527775 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
66-67°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
Purity
95+% 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