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331-43-1 molecular structure
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4-(4-fluoro-3-methylphenyl)butanoic acid

ChemBase ID: 31398
Molecular Formular: C11H13FO2
Molecular Mass: 196.2181232
Monoisotopic Mass: 196.08995788
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCCC(=O)O)F)C
Canonical SMILES:
OC(=O)CCCc1ccc(c(c1)C)F
InChI:
InChI=1S/C11H13FO2/c1-8-7-9(5-6-10(8)12)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKey:
FULMKQGHCXYECN-UHFFFAOYSA-N

Cite this record

CBID:31398 http://www.chembase.cn/molecule-31398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluoro-3-methylphenyl)butanoic acid
IUPAC Traditional name
4-(4-fluoro-3-methylphenyl)butanoic acid
Synonyms
4-(4-Fluoro-3-methyl-phenyl)-butyric acid
CAS Number
331-43-1
MDL Number
MFCD07790543
PubChem SID
160994705
PubChem CID
6497072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
034076 external link Add to cart Please log in.
Data Source Data ID
PubChem 6497072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3654923  H Acceptors
H Donor LogD (pH = 5.5) 1.9927452 
LogD (pH = 7.4) 0.24189351  Log P 3.1562548 
Molar Refractivity 51.8252 cm3 Polarizability 19.656874 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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