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5-(4-Chloro-2-methylphenyl)-5-oxovaleric acid structure
5-(4-Chloro-2-methylphenyl)-5-oxovaleric acid structure

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