2-Amino-4,4,4-trifluorobutanoic acid

HCID 353083

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Basic information

CAS: 15959-93-0
Standard SMILES: NC(CC(F)(F)F)C(=O)O
InChIKey: AQPCXCOPDSEKQT-UHFFFAOYSA-N
Molecular formula: C4H6F3NO2
Average molar mass: 157.09 g/mol
Monoisotopic mass: 157.03506292

Names & identifiers

Preferred name: 2-Amino-4,4,4-trifluorobutanoic acid
IUPAC: 2-amino-4,4,4-trifluorobutanoic acid
English name: 2-Amino-4,4,4-trifluoro-n-butyric acid hydrochloride
Molecular formula: C4H6F3NO2
Molecular weight: 157.09

Names & synonyms

2-amino-4,4,4-trifluorobutanoic acidDTXSID20936130RefChem:4639752-A-TFBADTXCID10136474315959-93-02-Amino-4,4,4-trifluorobutyric acidButanoic acid, 2-amino-4,4,4-trifluoro-MFCD000414172-AMINO-4,4,4-TRIFLUORO-N-BUTYRIC ACID HYDROCHLORIDE2-Amino-4,4,4-trifluoro-butanoic acidNSC600193

Show more names

2-Amino-4,4,4-trifluorobutanoic acid hydrochloride2-Amino-4,4,4-trifluorobutyricacid97%2-Amino-4,4,4-trifluorobutyric acid 97%2-Amino-4,4,4-trifluoro-n-butyric acid HCl4,4,4-TRIFLUORO-ALPHA-HOMOALANINE HYDROCHLORIDE2-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID HYDROCHLORIDE2-Amino-4,4,4-trifluorobutyric Acid Hydrochloride >

3-TrifluoromethylalanineSCHEMBL76553SBB0170522-amino-4,4,4-trifluorobutanoicacidAKOS000175581AKOS017344483AB68601AB71803

Database identifiers

CAS: 15959-93-0
PubChem CID: 353083
DTXSID: DTXSID20936130
EC Number: 672-765-4
Nikkaji: J2.544.160E

Properties

Computed structural properties

XLogP: -1.9
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 250 °C · 250°C (dec.)
Boiling point: 185.2 · 185.2±40.0 °C(Predicted)
Density: 1.432 · 1.432±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder to crystaline
pka: 1.92 · 1.92±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 1769355 · 1769355
InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)
InChIKey: AQPCXCOPDSEKQT-UHFFFAOYSA-N
SMILES: C(O)(=O)C(N)CC(F)(F)F
CAS DataBase Reference: 15959 · 15959-93-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HazardClass: IRRITANT, CORROSIVE
HS Code: 2915609000 · 2915609000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (75%)

Safety data

hs_code: 2915609000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: IRRITANT, CORROSIVE
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a