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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7. Realated Product Infomation
skype
1YR
