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Benzenebutanoic acid, b-amino-4-nitro-,hydrochloride (1:1), (bS)- structure
Benzenebutanoic acid, b-amino-4-nitro-,hydrochloride (1:1), (bS)- structure

Benzenebutanoic acid, b-amino-4-nitro-,hydrochloride (1:1), (bS)-

Iupac Name:2-(trimethylazaniumyl)acetate
CAS No.:107-43-7
Molecular Weight:117.14634
1. Names and Identifiers
1.1 Name
Benzenebutanoic acid, b-amino-4-nitro-,hydrochloride (1:1), (bS)-
1.2 Synonyms

(3S)-3-amino-4-(4-nitrophenyl)butanoic acid hydrochloride (betaS)-beta-Amino-4-nitrobenzenebutanoic acid hydrochloride (S)-3-Amino-4-(4-nitrophenyl)butyric acid L-3-Amino-4-(4-Nitrophenyl)butyric acid hydrochloride

1.3 CAS No.
107-43-7
1.4 CID
247
1.5 Molecular Formula
C11H13CLN2O2 (isomer)
1.6 Inchi
InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
1.7 InChkey
KWIUHFFTVRNATP-UHFFFAOYSA-N
1.8 Canonical Smiles
C[N+](C)(C)CC(=O)[O-]
1.9 Isomers Smiles
C[N+](C)(C)CC(=O)[O-]
2. 3D Conformer
3. Properties
3.1 Density
1.313
3.2 Melting Point
301℃
3.3 Boiling Point
433.6°Cat760mmHg
3.4 Vapour
1.36X10-8 mm Hg at 25 °C (est)
3.5 Refractive Index
1.4206 (estimate)
4. Safety and Handling
4.1 Risk Statements
R20/21/22
4.2 Safety Statements
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:C11H13CLN2O2
  • Exact Mass:117.078979
  • Monoisotopic Mass:117.078979
  • Complexity:87.6
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
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