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YUWLJIPQUQBDJA-UHFFFAOYSA-N structure
YUWLJIPQUQBDJA-UHFFFAOYSA-N structure

YUWLJIPQUQBDJA-UHFFFAOYSA-N

Iupac Name:(2S)-2-(phenylmethoxycarbonylamino)propanoic acid
CAS No.: 1142-20-7
Molecular Weight:223.228
Modify Date.: 2022-04-01 18:09
1. Names and Identifiers
1.1 Name
YUWLJIPQUQBDJA-UHFFFAOYSA-N
1.2 Synonyms

n-(2-cyclopropylmethoxyethyl)-4-iodobenzenesulphonamide

1.3 CAS No.
1142-20-7
1.4 CID
736104
1.5 Molecular Formula
C15H13ClF3N (isomer)
1.6 Inchi
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
1.7 InChkey
TYRGLVWXHJRKMT-QMMMGPOBSA-N
1.8 Canonical Smiles
CC(C(=O)O)NC(=O)OCC1=CC=CC=C1
1.9 Isomers Smiles
C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
2. Properties
3.1 Melting point
82-84℃
3.1 Refractive index
-14.5 ° (C=2, AcOH)
3.1 Vapour pressure
7.05E-08mmHg at 25°C
3.1 Precise Quality
223.08400
3.1 PSA
75.63000
3.1 logP
1.77680
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S24/25
4.1 Hazard Class
IRRITANT
4.1 RIDADR
OTH
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight: 223.228g/mol
  • Molecular Formula: C15H13ClF3N
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.4
  • Exact Mass: 223.08445790
  • Monoisotopic Mass: 223.08445790
  • Complexity: 248
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 75.6
  • Heavy Atom Count: 16
  • 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: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjhmAYyCILABgCIAiDSGAACAAAgAAAIiIGICIkKJiKAMTiIcAAk1gEYqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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