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155894-96-5 molecular structure
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(2S)-2-phenyl-2-(trifluoroacetamido)acetic acid

ChemBase ID: 138253
Molecular Formular: C10H8F3NO3
Molecular Mass: 247.1706296
Monoisotopic Mass: 247.04562778
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H](C(=O)O)NC(=O)C(F)(F)F
Canonical SMILES:
OC(=O)[C@H](c1ccccc1)NC(=O)C(F)(F)F
InChI:
InChI=1S/C10H8F3NO3/c11-10(12,13)9(17)14-7(8(15)16)6-4-2-1-3-5-6/h1-5,7H,(H,14,17)(H,15,16)/t7-/m0/s1
InChIKey:
AFPBGEGBLXHXNY-ZETCQYMHSA-N

Cite this record

CBID:138253 http://www.chembase.cn/molecule-138253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-phenyl-2-(trifluoroacetamido)acetic acid
IUPAC Traditional name
(S)-phenyl(trifluoroacetamido)acetic acid
Synonyms
(S)-(+)-2-Phenyl-N-(trifluoroacetyl)glycine
(S)-(+)-2-苯基-N-(三氟乙酰基)甘氨酸
CAS Number
155894-96-5
MDL Number
MFCD00192397
PubChem SID
162232510
PubChem CID
1268083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
422762 external link Add to cart Please log in.
Data Source Data ID
PubChem 1268083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5081635  H Acceptors
H Donor LogD (pH = 5.5) -0.49056256 
LogD (pH = 7.4) -2.3930893  Log P 1.7401291 
Molar Refractivity 50.8153 cm3 Polarizability 19.016224 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-159 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +163°, c = 1 in methanol expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
22-26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C10H8F3NO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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