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103877-80-1 molecular structure
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2,5-difluoro-4-methylbenzoic acid

ChemBase ID: 68509
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(c(c1)F)C)F)O
Canonical SMILES:
Fc1cc(C(=O)O)c(cc1C)F
InChI:
InChI=1S/C8H6F2O2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12)
InChIKey:
PWWMQUUDAAWEBK-UHFFFAOYSA-N

Cite this record

CBID:68509 http://www.chembase.cn/molecule-68509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-difluoro-4-methylbenzoic acid
IUPAC Traditional name
2,5-difluoro-4-methylbenzoic acid
Synonyms
2,5-Difluoro-4-methylbenzoic acid
CAS Number
103877-80-1
MDL Number
MFCD08063230
PubChem SID
162034240
PubChem CID
13657451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13657451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.207277  H Acceptors
H Donor LogD (pH = 5.5) 0.15919949 
LogD (pH = 7.4) -1.0145  Log P 2.429654 
Molar Refractivity 38.7882 cm3 Polarizability 13.98976 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167 - 169°C expand Show data source
Hydrophobicity(logP)
2.442 expand Show data source
Storage Warning
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
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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