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251300-30-8 molecular structure
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5-bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde

ChemBase ID: 93472
Molecular Formular: C8H4BrF3O2
Molecular Mass: 269.0153696
Monoisotopic Mass: 267.93467603
SMILES and InChIs

SMILES:
O=Cc1c(c(cc(c1)Br)C(F)(F)F)O
Canonical SMILES:
O=Cc1cc(Br)cc(c1O)C(F)(F)F
InChI:
InChI=1S/C8H4BrF3O2/c9-5-1-4(3-13)7(14)6(2-5)8(10,11)12/h1-3,14H
InChIKey:
NCOPDQCEVBJGNB-UHFFFAOYSA-N

Cite this record

CBID:93472 http://www.chembase.cn/molecule-93472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
5-bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde
Synonyms
5-Bromo-3-(trifluoromethyl)salicylaldehyde
5-Bromo-3-formyl-2-hydroxybenzotrifluoride
5-Bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde 99%
CAS Number
251300-30-8
MDL Number
MFCD03788531
PubChem SID
162080157
PubChem CID
2779278

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
PC0843 external link Add to cart Please log in.
Data Source Data ID
PubChem 2779278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.834511  H Acceptors
H Donor LogD (pH = 5.5) 3.6593082 
LogD (pH = 7.4) 3.0226057  Log P 3.678784 
Molar Refractivity 48.2194 cm3 Polarizability 17.381521 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
90-92°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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