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Home> Hot Product Listed 2   > 2,4,6-Cycloheptatrien-1-one,2-chloro-3-hydroxy-
537-55-3 structure

2,4,6-Cycloheptatrien-1-one,2-chloro-3-hydroxy-

Iupac Name:(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
CAS No.:537-55-3
Molecular Weight:223.22500
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

2,4,6-Cycloheptatrien-1-one, 2-chloro-3-hydroxy- 2,4,6-cycloheptatrien-1-one, 2-chloro-3-hydroxy- 2-chloro-3-hydroxycyclohepta-2,4,6-trien-1-one

Inchi
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChkey
CAHKINHBCWCHCF-JTQLQIEISA-N
Canonical Smiles
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
Isomers Smiles
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
Properties
Melting Point
149-152°C(lit.)
Alpha
47.5 o (C=2, WATER)
HS Code
2924299090
Safety and Handling
Risk Statements
R41
Safety Statements
S26-S39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:223.22500g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.2
  • Exact Mass:223.084
  • Monoisotopic Mass:223.084
  • Complexity:259
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:86.6A^2
  • 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: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQyDoLAAgCI AiHSGAACAAAgIAAIiIGOCIgKJjKCkTOEcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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