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4-({[tert-butyl(diphenyl)silyl]oxy}methyl)thiophene-2-carboxylic acid structure
4-({[tert-butyl(diphenyl)silyl]oxy}methyl)thiophene-2-carboxylic acid structure

4-({[tert-butyl(diphenyl)silyl]oxy}methyl)thiophene-2-carboxylic acid

Iupac Name:(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CAS No.:15761-38-3
Molecular Weight:189.21
1. Names and Identifiers
1.1 Name
4-({[tert-butyl(diphenyl)silyl]oxy}methyl)thiophene-2-carboxylic acid
1.2 Synonyms

DA-40912 HXFLRAPUPQKXBO-UHFFFAOYSA-N

1.3 CAS No.
15761-38-3
1.4 CID
85082
1.5 Molecular Formula
C13H8CL2N2O3 (isomer)
1.6 Inchi
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
1.7 InChkey
QVHJQCGUWFKTSE-YFKPBYRVSA-N
1.8 Canonical Smiles
CC(C(=O)O)NC(=O)OC(C)(C)C
1.9 Isomers Smiles
C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
79-83 °C(lit.)
3.2 Refractive Index
-25.5 ° (C=2, AcOH)
3.3 Alpha
-26 o (C=2, ACETIC ACID)
4. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.2 Safety Statements
24/25-36-26
4.3 HazardClass
IRRITANT
4.4 Transport
OTH
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:189.21g/mol
  • Molecular Formula:C13H8CL2N2O3
  • Compound Is Canonicalized:True
  • Exact Mass:189.1
  • Monoisotopic Mass:189.1
  • Complexity:207
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADGzBgAQCCALABgAI AACQGAAAAAAAAAAAAIGIAAECAAAAACAIQAAAFgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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