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65568-55-0 molecular structure
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ethyl 2-amino-4-(trifluoromethyl)benzoate

ChemBase ID: 70446
Molecular Formular: C10H10F3NO2
Molecular Mass: 233.1871096
Monoisotopic Mass: 233.06636323
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)C(F)(F)F)N)OCC
Canonical SMILES:
CCOC(=O)c1ccc(cc1N)C(F)(F)F
InChI:
InChI=1S/C10H10F3NO2/c1-2-16-9(15)7-4-3-6(5-8(7)14)10(11,12)13/h3-5H,2,14H2,1H3
InChIKey:
RJKBQTRDYFUQQY-UHFFFAOYSA-N

Cite this record

CBID:70446 http://www.chembase.cn/molecule-70446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-(trifluoromethyl)benzoate
IUPAC Traditional name
ethyl 2-amino-4-(trifluoromethyl)benzoate
Synonyms
Ethyl 2-amino-4-trifluoromethylbenzoate
CAS Number
65568-55-0
MDL Number
MFCD08274771
PubChem SID
162036162
PubChem CID
12800885

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.472153  H Acceptors
H Donor LogD (pH = 5.5) 3.032435 
LogD (pH = 7.4) 3.032453  Log P 3.0324533 
Molar Refractivity 53.506 cm3 Polarizability 18.995995 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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