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505084-61-7 molecular structure
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2-bromo-5-(trifluoromethoxy)benzaldehyde

ChemBase ID: 93858
Molecular Formular: C8H4BrF3O2
Molecular Mass: 269.0153696
Monoisotopic Mass: 267.93467603
SMILES and InChIs

SMILES:
Brc1ccc(cc1C=O)OC(F)(F)F
Canonical SMILES:
O=Cc1cc(ccc1Br)OC(F)(F)F
InChI:
InChI=1S/C8H4BrF3O2/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H
InChIKey:
LSMYXQXITTZTHX-UHFFFAOYSA-N

Cite this record

CBID:93858 http://www.chembase.cn/molecule-93858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-(trifluoromethoxy)benzaldehyde
IUPAC Traditional name
2-bromo-5-(trifluoromethoxy)benzaldehyde
Synonyms
4-Bromo-3-formyl-alpha,alpha,alpha-trifluoroanisole
4-Bromo-3-formylphenyl trifluoromethyl ether
2-Bromo-5-(trifluoromethoxy)benzaldehyde 95%
CAS Number
505084-61-7
MDL Number
MFCD07368722
PubChem SID
162080516
PubChem CID
2783309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2783309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8856125  LogD (pH = 7.4) 3.8856125 
Log P 3.8856125  Molar Refractivity 43.3351 cm3
Polarizability 17.45526 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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