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C.I. Reactive Yellow138:1 structure
C.I. Reactive Yellow138:1 structure

C.I. Reactive Yellow138:1

Iupac Name:(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CAS No.:163222-33-1
Molecular Weight:409.433
1. Names and Identifiers
1.1 Name
C.I. Reactive Yellow138:1
1.2 Synonyms

potassium sodium 3,3'-(3(or4)-methyl-1,2-phenylenebis(imino(6-chloro)-1,3,5-triazine-4,2-diylimino(2-acetamido-5-methoxy)-4,1-phenylenazo)dinaphthalene-1,5-disulfonate ProcionYellow H-EXL Reactive Yellow 138:1

1.3 CAS No.
163222-33-1
1.4 CID
150311
1.5 EINECS(EC#)
250-052-5
1.6 Molecular Formula
C24H32O7 (isomer)
1.7 Inchi
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
1.8 InChkey
OLNTVTPDXPETLC-XPWALMASSA-N
1.9 Canonical Smiles
C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O
1.10 Isomers Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)
O)O
2. 3D Conformer
3. Properties
3.1 Density
1.222
3.2 Melting Point
164-166℃
3.3 Vapour
4.83E-18mmHg at 25°C
3.4 Refractive Index
1.623
3.5 Alpha
D22 -33.9° (c = 3 in methanol)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:409.433g/mol
  • Molecular Formula:C24H32O7
  • Compound Is Canonicalized:True
  • Exact Mass:409.149
  • Monoisotopic Mass:409.149
  • Complexity:567
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:60.8A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:3
  • 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: AAADceB6MYAAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABUAAAHwAACAAADTzhmA4wxoMAAgCI AiVSUACCAAAhIgAIiAEObIgINjrCkZOEcAhkxhHI2AeY3OPOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
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