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900175-09-9 molecular structure
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(2,4-difluoro-5-methylphenyl)boronic acid

ChemBase ID: 244308
Molecular Formular: C7H7BF2O2
Molecular Mass: 171.9370864
Monoisotopic Mass: 172.0507163
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)C)F)F)B(O)O
Canonical SMILES:
OB(c1cc(C)c(cc1F)F)O
InChI:
InChI=1S/C7H7BF2O2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3,11-12H,1H3
InChIKey:
MIRDEWLPPDFBPE-UHFFFAOYSA-N

Cite this record

CBID:244308 http://www.chembase.cn/molecule-244308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-difluoro-5-methylphenyl)boronic acid
IUPAC Traditional name
2,4-difluoro-5-methylphenylboronic acid
Synonyms
(2,4-difluoro-5-methylphenyl)boronic acid
CAS Number
900175-09-9
MDL Number
MFCD10697417
PubChem SID
164300218
PubChem CID
55262360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 55262360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.249487  H Acceptors
H Donor LogD (pH = 5.5) 2.3852317 
LogD (pH = 7.4) 2.328835  Log P 2.386 
Molar Refractivity 36.0775 cm3 Polarizability 14.773659 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
84 - 86°C expand Show data source
Hydrophobicity(logP)
2.38 expand Show data source
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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