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C.I. FluorescentBrightener 183 (9CI) structure
C.I. FluorescentBrightener 183 (9CI) structure

C.I. FluorescentBrightener 183 (9CI)

Iupac Name:4-methylbenzenesulfonyl chloride
CAS No.:98-59-9
Molecular Weight:190.641
1. Names and Identifiers
1.1 Name
C.I. FluorescentBrightener 183 (9CI)
1.2 Synonyms

C.I.Fluorescent Brightening Agent 183 (8CI) Uvitex NB

1.3 CAS No.
98-59-9
1.4 CID
7397
1.5 Molecular Formula
C14H13NO2 (isomer)
1.6 Inchi
InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
1.7 InChkey
YYROPELSRYBVMQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)Cl
1.9 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)Cl
2. 3D Conformer
3. Properties
3.1 Density
1.23
3.2 Melting Point
67-69℃
3.3 Boiling Point
233.5 °C at 760 mmHg
3.4 Refractive Index
1.545
3.5 Flash Point
95.1°C
4. Safety and Handling
4.1 Risk Statements
R29;R34
4.2 Safety Statements
S26;S36/37/39;S45
4.3 HazardClass
8
4.3 PackingGroup
II
4.4 Transport
UN 3261
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:190.641g/mol
  • Molecular Formula:C14H13NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:189.986
  • Monoisotopic Mass:189.986
  • Complexity:209
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:42.5A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • 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: AAADcYBgMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKA AiBCAHBCAAAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • This question is about the structure of products X and Y. According to me, the answer should be only A (as OTs will substitute on benzylic carbon). But in the answer key, they have given B and D. Please help.
  • After searching about the preparation of sulfonyl chlorides, I couldn't find much. I found that for preparation of tosyl chloride, chlorosulfonic acid can be used, as in: Can chlorosulfonic acid be used to prepare sulfonyl chlorides in general? What are some other ways to prepare sulfonyl chlorides...
  • General Description Toluenesulfonyl chloride is a white to gray powdered solid with a distinctive odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals. Toluenesul...
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