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1201597-23-0 molecular structure
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2,6-difluoro-4-methylbenzoic acid

ChemBase ID: 288940
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
Cc1cc(F)c(C(=O)O)c(F)c1
Canonical SMILES:
OC(=O)c1c(F)cc(cc1F)C
InChI:
InChI=1S/C8H6F2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKey:
NSHGGEJETYWOKY-UHFFFAOYSA-N

Cite this record

CBID:288940 http://www.chembase.cn/molecule-288940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-difluoro-4-methylbenzoic acid
IUPAC Traditional name
2,6-difluoro-4-methylbenzoic acid
Synonyms
2,6-Difluoro-4-methylbenzoic acid
CAS Number
1201597-23-0
PubChem SID
180674471
PubChem CID
53403414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215290 Please log in.
Data Source Data ID
PubChem 53403414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7511857  H Acceptors
H Donor LogD (pH = 5.5) -0.25334376 
LogD (pH = 7.4) -1.0680224  Log P 2.429654 
Molar Refractivity 38.7882 cm3 Polarizability 13.989329 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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