3-(Trifluoroacetamido)propanoic acid
Basic information
- CAS
50632-82-1- Standard SMILES
O=C(O)CCNC(=O)C(F)(F)F- InChIKey
CHQZKOJTYLNXPH-UHFFFAOYSA-N- Molecular formula
- C5H6F3NO3
- Average molar mass
- 185.1 g/mol
- Monoisotopic mass
- 185.02997771
Names & identifiers
- Preferred name
- 3-(Trifluoroacetamido)propanoic acid
- IUPAC
- 3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
- English name
- 3-(trifluoroacetamido)propanoic acid
- Molecular formula
- C5H6F3NO3
- Molecular weight
- 185.1
Names & synonyms
3-(trifluoroacetamido)propanoic acidRefChem:496291872-690-950632-82-13-(2,2,2-Trifluoroacetamido)propanoic acidN-Trifluoroacetyl-b-alanineMFCD004609213-[(2,2,2-trifluoroacetyl)amino]propanoic acidN-trifluoroacetyl-beta-alanine3-(trifluoroacetamido)propanoicacidNSC125065SCHEMBL1681750
Show more names
β-Alanine, N-(2,2,2-trifluoroacetyl)-
DTXSID90964869CHQZKOJTYLNXPH-UHFFFAOYSA-NACA63282AKOS009365876NSC-125065SY398971CS-0246318EN300-322151
Database identifiers
- CAS
50632-82-1- PubChem CID
- 276735
- DTXSID
DTXSID90964869- EC Number
- 872-690-9
- Nikkaji
- J1.474.812A
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 114 · 114-116 °C
- Boiling point
- 305.1 · 305.1±42.0 °C(Predicted)
- Density
- 1.445 · 1.445±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C, · -20°C, protect from light
- pka
- 4.04 · 4.04±0.10(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C5H6F3NO3/c6-5(7,8)4(12)9-2-1-3(10)11/h1-2H2,(H,9,12)(H,10,11)
- InChIKey
- CHQZKOJTYLNXPH-UHFFFAOYSA-N
- SMILES
- O=C(NCCC(O)=O)C(F)(F)F
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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