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313241-14-4 molecular structure
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2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

ChemBase ID: 12512
Molecular Formular: C10H7F3N2O2
Molecular Mass: 244.1699896
Monoisotopic Mass: 244.04596213
SMILES and InChIs

SMILES:
c1(n(c2c(n1)cccc2)CC(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)Cn1c2ccccc2nc1C(F)(F)F
InChI:
InChI=1S/C10H7F3N2O2/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17/h1-4H,5H2,(H,16,17)
InChIKey:
GPOYZFXQCCJBTF-UHFFFAOYSA-N

Cite this record

CBID:12512 http://www.chembase.cn/molecule-12512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
IUPAC Traditional name
[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]acetic acid
Synonyms
(2-Trifluoromethyl-benzoimidazol-1-yl)-acetic acid
[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetic acid
[2-(Trifluoromethyl)-1H-benzimidazol-1-yl]acetic acid 97%
2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)acetic acid
CAS Number
313241-14-4
MDL Number
MFCD00994711
PubChem SID
160975819
PubChem CID
675083

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8037558  H Acceptors
H Donor LogD (pH = 5.5) 0.46176207 
LogD (pH = 7.4) -1.0695362  Log P 1.974519 
Molar Refractivity 51.4007 cm3 Polarizability 20.064941 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 182°C expand Show data source
247.5-248.5°C expand Show data source
Hydrophobicity(logP)
1.945 expand Show data source
Storage Warning
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
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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