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154650-16-5 molecular structure
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2-bromo-6-fluoro-3-methylbenzaldehyde

ChemBase ID: 298109
Molecular Formular: C8H6BrFO
Molecular Mass: 217.0350432
Monoisotopic Mass: 215.95860503
SMILES and InChIs

SMILES:
Cc1ccc(c(c1Br)C=O)F
Canonical SMILES:
O=Cc1c(F)ccc(c1Br)C
InChI:
InChI=1S/C8H6BrFO/c1-5-2-3-7(10)6(4-11)8(5)9/h2-4H,1H3
InChIKey:
HORDCPFFRDZLRG-UHFFFAOYSA-N

Cite this record

CBID:298109 http://www.chembase.cn/molecule-298109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-fluoro-3-methylbenzaldehyde
IUPAC Traditional name
2-bromo-6-fluoro-3-methylbenzaldehyde
Synonyms
2-Bromo-6-fluoro-3-methylbenzaldehyde
2-溴-6-氟-3-甲基苯甲醛
CAS Number
154650-16-5
MDL Number
MFCD11520666
PubChem SID
180683640
PubChem CID
19007376

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 19007376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.110624  LogD (pH = 7.4) 3.110624 
Log P 3.110624  Molar Refractivity 45.5224 cm3
Polarizability 16.644901 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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