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881189-62-4 molecular structure
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3-(3-fluoro-4-methylphenyl)propanoic acid

ChemBase ID: 296834
Molecular Formular: C10H11FO2
Molecular Mass: 182.1915432
Monoisotopic Mass: 182.07430781
SMILES and InChIs

SMILES:
Cc1ccc(cc1F)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1ccc(c(c1)F)C
InChI:
InChI=1S/C10H11FO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey:
DYVQAEHNFXNAEH-UHFFFAOYSA-N

Cite this record

CBID:296834 http://www.chembase.cn/molecule-296834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-fluoro-4-methylphenyl)propanoic acid
IUPAC Traditional name
3-(3-fluoro-4-methylphenyl)propanoic acid
Synonyms
3-(3-Fluoro-4-methylphenyl)propionic acid
3-(3-氟-4-甲基苯基)丙酸
CAS Number
881189-62-4
MDL Number
MFCD09025364
PubChem SID
180682365
PubChem CID
46737500

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 46737500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.234069  H Acceptors
H Donor LogD (pH = 5.5) 1.4251894 
LogD (pH = 7.4) -0.29830232  Log P 2.7116861 
Molar Refractivity 47.2242 cm3 Polarizability 17.82787 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
95-97°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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