Basic information
- CAS
6974-29-4- Standard SMILES
O=C(NCCO)C(F)(F)F- InChIKey
NPSVCXHBJVBBAD-UHFFFAOYSA-N- Molecular formula
- C4H6F3NO2
- Average molar mass
- 157.09 g/mol
- Monoisotopic mass
- 157.03506309
Overview
major urinary metabolite of halothane in man
Names & identifiers
- Preferred name
- N-Trifluoroacetyl-2-aminoethanol
- IUPAC
- 2,2,2-trifluoro-N-(2-hydroxyethyl)acetamide
- English name
- N-(2-HYDROXYETHYL)-2,2,2-TRIFLUOROACETAMIDE
- Molecular formula
- C4H6F3NO2
- Molecular weight
- 157.09
Names & synonyms
2,2,2-Trifluoro-N-(2-hydroxyethyl)acetamide6974-29-4N-Trifluoroacetyl-2-aminoethanolN-Trifluoroacetyl-ethanolamineLEP32VQU4CNSC-23685DTXSID10220035RefChem:831193DTXCID10142526N-(2-Hydroxyethyl)trifluoroacetamideN-(2-HYDROXYETHYL)-2,2,2-TRIFLUOROACETAMIDEN-(Trifluoroacetyl)ethanolamine
Show more names
Nsc23685LABOTEST-BB LT00452439N-TRIFLUOROACETYL-GLYCINOLN-(2-Hydroxyethyl)trifluoroacetaMide 97%
MFCD00216653UNII-LEP32VQU4CNSC 23685TFA-NH-(CH2)2-OH2-(trifluoroacetylamino)ethanolAcetamide, 2,2,2-trifluoro-N-(2-hydroxyethyl)-TFA-GLY-OLSCHEMBL733643
Database identifiers
- CAS
6974-29-4- PubChem CID
- 95211
- DTXSID
DTXSID10220035- UNII
- LEP32VQU4C
- EC Number
- 629-184-6
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Melting point
- 32 · 32-35 °C (lit.)
- Boiling point
- 86 °C · 86 °C(Press: 2 Torr)
- Density
- 1.413 g/mL · 1.413 g/mL at 25 °C (lit.)
- Flash point
- 135 °F · 135 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.51 · 10.51±0.46(Predicted)
- form
- 35 °C · 35°C Liquid
- color
- Colorless to off-white
- BRN
- 1934914 · 1934914
- InChI
- 1S/C4H6F3NO2/c5-4(6,7)3(10)8-1-2-9/h9H,1-2H2,(H,8,10)
- InChIKey
- NPSVCXHBJVBBAD-UHFFFAOYSA-N
- SMILES
- O=C(NCCO)C(F)(F)F
- FDA UNII
- 32 VQU4C · LEP32VQU4C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesUsed in the development of a microwave-mediated method for O-allylation of amido alcohols on chromatographic alumina.
Suppliers42 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
河南伊诺凯新材料有限公司13290191024 13290191024 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Related reactions
6 records
Compound notes
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