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261952-24-3 molecular structure
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2-amino-2-[4-(trifluoromethoxy)phenyl]acetic acid

ChemBase ID: 93248
Molecular Formular: C9H8F3NO3
Molecular Mass: 235.1599296
Monoisotopic Mass: 235.04562778
SMILES and InChIs

SMILES:
NC(c1ccc(cc1)OC(F)(F)F)C(=O)O
Canonical SMILES:
NC(c1ccc(cc1)OC(F)(F)F)C(=O)O
InChI:
InChI=1S/C9H8F3NO3/c10-9(11,12)16-6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
InChIKey:
KBWQXEWTAXZMRX-UHFFFAOYSA-N

Cite this record

CBID:93248 http://www.chembase.cn/molecule-93248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-[4-(trifluoromethoxy)phenyl]acetic acid
IUPAC Traditional name
amino[4-(trifluoromethoxy)phenyl]acetic acid
Synonyms
Amino[4-(trifluoromethoxy)phenyl]acetic acid
4-(Trifluoromethoxy)-DL-phenylglycine
2-Amino-2-(4-trifluoromethoxyphenyl)acetic acid
4-(Trifluoromethoxy)-DL-phenylglycine
4-(三氟甲氧基)-DL-苯基甘氨酸
CAS Number
261952-24-3
MDL Number
MFCD01631461
PubChem SID
162079933
PubChem CID
2777325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4436489  H Acceptors
H Donor LogD (pH = 5.5) -0.042415936 
LogD (pH = 7.4) -0.057952933  Log P -0.042345922 
Molar Refractivity 43.4316 cm3 Polarizability 18.137487 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 292°C subl. expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
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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