5-(4-Chloro-2-methylphenyl)-5-oxovaleric acid
- Iupac Name：(2S)-2-aminopropanoic acid
- CAS No.: 56-41-7
- Molecular Weight：89.09318
- Modify Date.: 2022-02-23 10:24
1. Names and Identifiers
- 1.1 Name
- 5-(4-Chloro-2-methylphenyl)-5-oxovaleric acid
- 1.2 Synonyms
5-(4-Chloro-2-methyl-phenyl)-5-oxo-pentanoic acid 5-(4-chloro-2-methylphenyl)-5-oxopentanoic acid 7231c AKOS016022705 CTK7J3254 MFCD09801805 ZINC43214212
- 1.3 CAS No.
- 56-41-7
- 1.4 CID
- 5950
- 1.5 Molecular Formula
- C11H9FN2OS (isomer)
- 1.6 Inchi
- InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
- 1.7 InChkey
- QNAYBMKLOCPYGJ-REOHCLBHSA-N
- 1.8 Canonical Smiles
- CC(C(=O)O)N
- 1.9 Isomers Smiles
- C[C@@H](C(=O)O)N
2. Properties
- 3.1 Melting point
- 314-316℃
- 3.1 Refractive index
- 1.4650 (estimate)
- 3.1 Vapour pressure
- 1.05X10-7 mm Hg at 25 °C (est)
- 3.1 Precise Quality
- 89.04770
- 3.1 PSA
- 63.32000
- 3.1 logP
- 0.11850
3. Safety and Handling
- 4.1 Risk Statements
- 36/37/38
- 4.1 Safety Statements
- S24/25
- 4.1 Hazard Class
- IRRITANT
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- AY2990000
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: 89.09318g/mol
- Molecular Formula: C11H9FN2OS
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 89.047678466
- Monoisotopic Mass: 89.047678466
- Complexity: 61.8
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 63.3
- Heavy Atom Count: 6
- 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: AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
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