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85366-66-1 molecular structure
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3-bromo-4-(trifluoromethoxy)benzaldehyde

ChemBase ID: 93901
Molecular Formular: C8H4BrF3O2
Molecular Mass: 269.0153696
Monoisotopic Mass: 267.93467603
SMILES and InChIs

SMILES:
O=Cc1cc(c(cc1)OC(F)(F)F)Br
Canonical SMILES:
O=Cc1ccc(c(c1)Br)OC(F)(F)F
InChI:
InChI=1S/C8H4BrF3O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-4H
InChIKey:
OCIAOFZMQWTYNX-UHFFFAOYSA-N

Cite this record

CBID:93901 http://www.chembase.cn/molecule-93901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-(trifluoromethoxy)benzaldehyde
IUPAC Traditional name
3-bromo-4-(trifluoromethoxy)benzaldehyde
Synonyms
2-Bromo-4-formyl-alpha,alpha,alpha-trifluoroanisole
3-Bromo-4-(trifluoromethoxy)benzaldehyde 99%
CAS Number
85366-66-1
MDL Number
MFCD08458004
PubChem SID
162080556
PubChem CID
13150416

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 13150416 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 17.45895 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Air 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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