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916792-23-9 molecular structure
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4-bromo-2-fluoro-5-methylbenzaldehyde

ChemBase ID: 286960
Molecular Formular: C8H6BrFO
Molecular Mass: 217.0350432
Monoisotopic Mass: 215.95860503
SMILES and InChIs

SMILES:
O=Cc1cc(C)c(Br)cc1F
Canonical SMILES:
O=Cc1cc(C)c(cc1F)Br
InChI:
InChI=1S/C8H6BrFO/c1-5-2-6(4-11)8(10)3-7(5)9/h2-4H,1H3
InChIKey:
RKISJSZBSQUZSJ-UHFFFAOYSA-N

Cite this record

CBID:286960 http://www.chembase.cn/molecule-286960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-fluoro-5-methylbenzaldehyde
IUPAC Traditional name
4-bromo-2-fluoro-5-methylbenzaldehyde
Synonyms
4-Bromo-2-fluoro-5-methylbenzaldehyde
CAS Number
916792-23-9
PubChem SID
180672491
PubChem CID
34175443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD10927 Please log in.
Data Source Data ID
PubChem 34175443 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 16.64223 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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