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355836-10-1 molecular structure
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[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid

ChemBase ID: 97282
Molecular Formular: C8H8BF3O4
Molecular Mass: 235.9529296
Monoisotopic Mass: 236.0467738
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)OC(F)(F)F)B(O)O)C
Canonical SMILES:
COc1cc(ccc1B(O)O)OC(F)(F)F
InChI:
InChI=1S/C8H8BF3O4/c1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
InChIKey:
AJCQJELUJDPGEY-UHFFFAOYSA-N

Cite this record

CBID:97282 http://www.chembase.cn/molecule-97282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid
IUPAC Traditional name
2-methoxy-4-(trifluoromethoxy)phenylboronic acid
Synonyms
(2-Methoxy-4-(trifluoromethoxy)phenyl)boronic acid
2-Methoxy-4-(trifluoromethoxy)benzeneboronic acid
2-METHOXY-4-(TRIFLUOROMETHOXY)-PHENYLBORONIC ACID
CAS Number
355836-10-1
MDL Number
MFCD04037221
PubChem SID
162083893
PubChem CID
22490042

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.472261  H Acceptors
H Donor LogD (pH = 5.5) 3.0691397 
LogD (pH = 7.4) 3.0344837  Log P 3.0696 
Molar Refractivity 40.137 cm3 Polarizability 18.146301 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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