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85118-24-7 molecular structure
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2-bromo-4-(trifluoromethyl)benzaldehyde

ChemBase ID: 69150
Molecular Formular: C8H4BrF3O
Molecular Mass: 253.0159696
Monoisotopic Mass: 251.93976141
SMILES and InChIs

SMILES:
C(=O)c1c(cc(cc1)C(F)(F)F)Br
Canonical SMILES:
O=Cc1ccc(cc1Br)C(F)(F)F
InChI:
InChI=1S/C8H4BrF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H
InChIKey:
CUKSTNNYAHZPRM-UHFFFAOYSA-N

Cite this record

CBID:69150 http://www.chembase.cn/molecule-69150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
2-bromo-4-(trifluoromethyl)benzaldehyde
Synonyms
2-Bromo-4-(trifluoromethyl)benzaldehyde
3-Bromo-4-formylbenzotrifluoride
CAS Number
85118-24-7
MDL Number
MFCD09835101
PubChem SID
162034879
PubChem CID
3020373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3323493  LogD (pH = 7.4) 3.3323493 
Log P 3.3323493  Molar Refractivity 46.2385 cm3
Polarizability 16.63697 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
Harmful/Irritant/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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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