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360576-04-1 molecular structure
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6-bromo-2,3-difluorobenzaldehyde

ChemBase ID: 296761
Molecular Formular: C7H3BrF2O
Molecular Mass: 220.9989264
Monoisotopic Mass: 219.93353316
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)F)C=O)Br
Canonical SMILES:
O=Cc1c(Br)ccc(c1F)F
InChI:
InChI=1S/C7H3BrF2O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
InChIKey:
LAVPYRPTHABUAD-UHFFFAOYSA-N

Cite this record

CBID:296761 http://www.chembase.cn/molecule-296761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,3-difluorobenzaldehyde
IUPAC Traditional name
6-bromo-2,3-difluorobenzaldehyde
Synonyms
6-Bromo-2,3-difluorobenzaldehyde
6-BROMO-2,3-DIFLUOROBENZALDEHYDE
6-溴-2,3-二氟苯甲醛
CAS Number
360576-04-1
MDL Number
MFCD07368119
PubChem SID
180682292
PubChem CID
9877851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9877851 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 14.849104 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
39-43°C expand Show data source
Storage Warning
Air Sensitive 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
P280G-P305+P351+P338 expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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