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1017777-98-8 molecular structure
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3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 296785
Molecular Formular: C11H11F3O2
Molecular Mass: 232.1990496
Monoisotopic Mass: 232.07111425
SMILES and InChIs

SMILES:
Cc1c(cccc1C(F)(F)F)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1cccc(c1C)C(F)(F)F
InChI:
InChI=1S/C11H11F3O2/c1-7-8(5-6-10(15)16)3-2-4-9(7)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
InChIKey:
MHVYTEBUXSYYCO-UHFFFAOYSA-N

Cite this record

CBID:296785 http://www.chembase.cn/molecule-296785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
Synonyms
3-[2-Methyl-3-(trifluoromethyl)phenyl]propionic acid
3-[2-甲基-3-(三氟甲基)苯基]丙酸, JRD
CAS Number
1017777-98-8
MDL Number
MFCD09832282
PubChem SID
180682316
PubChem CID
46737514

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 46737514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.191778  H Acceptors
H Donor LogD (pH = 5.5) 2.1203628 
LogD (pH = 7.4) 0.40779856  Log P 3.4468327 
Molar Refractivity 52.9815 cm3 Polarizability 19.344479 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
90-93°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
P280G-P305+P351+P338 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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