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835-58-5 molecular structure
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4-(trifluoromethyl)benzene-1,2-dicarboxylic acid

ChemBase ID: 9264
Molecular Formular: C9H5F3O4
Molecular Mass: 234.1288096
Monoisotopic Mass: 234.0139933
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1cc(ccc1C(=O)O)C(F)(F)F
InChI:
InChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey:
VNLYHYHJIXGBFX-UHFFFAOYSA-N

Cite this record

CBID:9264 http://www.chembase.cn/molecule-9264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)benzene-1,2-dicarboxylic acid
IUPAC Traditional name
4-(trifluoromethyl)benzene-1,2-dicarboxylic acid
Synonyms
4-(Trifluoromethyl)phthalic acid
CAS Number
835-58-5
MDL Number
MFCD00671572
PubChem SID
160972571
PubChem CID
599039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 599039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8408246  H Acceptors
H Donor LogD (pH = 5.5) -0.79151577 
LogD (pH = 7.4) -3.315819  Log P 2.16626 
Molar Refractivity 46.5441 cm3 Polarizability 16.601843 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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