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Home> Encyclopedia >   /  Food Additives  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Other Inorganic Chemicals
3-amino-4,4,4-trifluorobutanenitrile structure
3-amino-4,4,4-trifluorobutanenitrile structure

3-amino-4,4,4-trifluorobutanenitrile

Iupac Name:(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CAS No.:6284-40-8
Molecular Weight:195.21358
1. Names and Identifiers
1.1 Name
3-amino-4,4,4-trifluorobutanenitrile
1.2 CAS No.
6284-40-8
1.3 CID
8567
1.4 Molecular Formula
C9H12N2O2 (isomer)
1.5 Inchi
InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1
1.6 InChkey
MBBZMMPHUWSWHV-BDVNFPICSA-N
1.7 Canonical Smiles
CNCC(C(C(C(CO)O)O)O)O
1.8 Isomers Smiles
CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
2. 3D Conformer
3. Properties
3.1 Density
1.194±0.06 g/cm3(Predicted)
3.2 Melting Point
128-132℃
3.3 Refractive Index
-16.5 ° (C=2, H2O)
3.4 Alpha
-16.5 º (C=10, H2O, ON DRY SUB)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:195.21358g/mol
  • Molecular Formula:C9H12N2O2
  • XLogP3-AA:_2.8
  • Exact Mass:195.110673
  • Monoisotopic Mass:195.110673
  • Complexity:134
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:113
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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