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

Iupac Name：2-(trimethylazaniumyl)acetate

CAS No.：107-43-7

Molecular Weight：117.14634

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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

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6. Computational chemical data

Molecular Weight：117.14634g/mol
Molecular Formula：C_₁₁H_₁₃CLN_₂O_₂
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

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