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704884-76-4 molecular structure
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4,5-difluoro-2-methylphenol

ChemBase ID: 180190
Molecular Formular: C7H6F2O
Molecular Mass: 144.1187464
Monoisotopic Mass: 144.03867125
SMILES and InChIs

SMILES:
c1c(c(cc(c1O)C)F)F
Canonical SMILES:
Oc1cc(F)c(cc1C)F
InChI:
InChI=1S/C7H6F2O/c1-4-2-5(8)6(9)3-7(4)10/h2-3,10H,1H3
InChIKey:
IPSPOLUTNBCTIM-UHFFFAOYSA-N

Cite this record

CBID:180190 http://www.chembase.cn/molecule-180190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-difluoro-2-methylphenol
IUPAC Traditional name
4,5-difluoro-2-methylphenol
Synonyms
4,5-Difluoro-2-methylphenol
CAS Number
704884-76-4
PubChem SID
164236100
PubChem CID
12147287

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 12147287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.681078  H Acceptors
H Donor LogD (pH = 5.5) 2.4682214 
LogD (pH = 7.4) 2.446482  Log P 2.4685059 
Molar Refractivity 33.5129 cm3 Polarizability 12.169231 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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