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188813-02-7 molecular structure
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3-bromo-5-fluorobenzaldehyde

ChemBase ID: 34659
Molecular Formular: C7H4BrFO
Molecular Mass: 203.0084632
Monoisotopic Mass: 201.94295497
SMILES and InChIs

SMILES:
c1c(cc(cc1Br)C=O)F
Canonical SMILES:
O=Cc1cc(F)cc(c1)Br
InChI:
InChI=1S/C7H4BrFO/c8-6-1-5(4-10)2-7(9)3-6/h1-4H
InChIKey:
MEFQRXHVMJPOKZ-UHFFFAOYSA-N

Cite this record

CBID:34659 http://www.chembase.cn/molecule-34659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-fluorobenzaldehyde
IUPAC Traditional name
3-bromo-5-fluorobenzaldehyde
Synonyms
3-Bromo-5-fluorobenzaldehyde
3-Bromo-5-fluorobenzaldehyde 98%
CAS Number
188813-02-7
MDL Number
MFCD04116319
PubChem SID
160997966
PubChem CID
21986246

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5972028  LogD (pH = 7.4) 2.5972028 
Log P 2.5972028  Molar Refractivity 40.4812 cm3
Polarizability 14.92052 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
41-43°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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