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130530-01-7 molecular structure
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1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

ChemBase ID: 43153
Molecular Formular: C7H6F3NO2
Molecular Mass: 193.1232496
Monoisotopic Mass: 193.0350631
SMILES and InChIs

SMILES:
c1(c(cn(c1)C)C(=O)O)C(F)(F)F
Canonical SMILES:
Cn1cc(c(c1)C(F)(F)F)C(=O)O
InChI:
InChI=1S/C7H6F3NO2/c1-11-2-4(6(12)13)5(3-11)7(8,9)10/h2-3H,1H3,(H,12,13)
InChIKey:
SWIGLLMSRXLGCV-UHFFFAOYSA-N

Cite this record

CBID:43153 http://www.chembase.cn/molecule-43153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
1-methyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
Synonyms
1-Methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
3-Carboxy-1-methyl-4-(trifluoromethyl)-1H-pyrrole
CAS Number
130530-01-7
MDL Number
MFCD12025862
PubChem SID
162047916
PubChem CID
11788779

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.452511  H Acceptors
H Donor LogD (pH = 5.5) -0.22504267 
LogD (pH = 7.4) -1.5767946  Log P 1.8122374 
Molar Refractivity 38.9434 cm3 Polarizability 13.65502 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205 - 207°C expand Show data source
210 - 212 °C expand Show data source
210-212°C expand Show data source
Hydrophobicity(logP)
1.3 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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
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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