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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
1-ethoxy-2-(nitromethyl)benzene structure
1-ethoxy-2-(nitromethyl)benzene structure

1-ethoxy-2-(nitromethyl)benzene

Iupac Name:(2R)-2-amino-3-methylbutanoic acid
CAS No.:640-68-6
Molecular Weight:117.14634
1. Names and Identifiers
1.1 Name
1-ethoxy-2-(nitromethyl)benzene
1.2 CAS No.
640-68-6
1.3 CID
71563
1.4 Molecular Formula
C17H21N5 (isomer)
1.5 Inchi
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
1.6 InChkey
KZSNJWFQEVHDMF-SCSAIBSYSA-N
1.7 Canonical Smiles
CC(C)C(C(=O)O)N
1.8 Isomers Smiles
CC(C)[C@H](C(=O)O)N
2. 3D Conformer
3. Properties
3.1 Melting Point
302-303℃
3.2 Refractive Index
-27 ° (C=8, 6mol/L HCl)
3.3 Alpha
-27.5 o (C=5, 5N HCL)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S22;S24/25
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:117.14634g/mol
  • Molecular Formula:C17H21N5
  • XLogP3-AA:_2.3
  • Exact Mass:117.078979
  • Monoisotopic Mass:117.078979
  • Complexity:90.4
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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