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240490-00-0 molecular structure
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2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid

ChemBase ID: 98379
Molecular Formular: C9H8F3NO2
Molecular Mass: 219.1605296
Monoisotopic Mass: 219.05071316
SMILES and InChIs

SMILES:
FC(c1c(cccc1)C(N)C(=O)O)(F)F
Canonical SMILES:
OC(=O)C(c1ccccc1C(F)(F)F)N
InChI:
InChI=1S/C9H8F3NO2/c10-9(11,12)6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
InChIKey:
WSMXFJGWNKBPHC-UHFFFAOYSA-N

Cite this record

CBID:98379 http://www.chembase.cn/molecule-98379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid
IUPAC Traditional name
amino[2-(trifluoromethyl)phenyl]acetic acid
Synonyms
(±)-2-Amino-2-[2-(trifluoromethyl)phenyl]acetic acid
2-(Trifluoromethyl)-DL-phenylglycine
2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid
2-(Trifluoromethyl)phenylglycine 97%
(±)-2-氨基-2-[2-(三氟甲基)苯基]乙酸
2-(三氟甲基)-DL-苯基甘氨酸
CAS Number
240490-00-0
MDL Number
MFCD02662403
PubChem SID
24885699
162084817
PubChem CID
2777627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5899523  H Acceptors
H Donor LogD (pH = 5.5) -0.59541154 
LogD (pH = 7.4) -0.61976576  Log P -0.5952879 
Molar Refractivity 46.335 cm3 Polarizability 17.340622 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
282 - 284°C expand Show data source
Hydrophobicity(logP)
-0.812 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C9H8F3NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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