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N-(3-(5-chloro-2-methylanilino)-4-oxo-1(4H)-naphthalenylidene)-2-naphthalenesulfonamide structure
N-(3-(5-chloro-2-methylanilino)-4-oxo-1(4H)-naphthalenylidene)-2-naphthalenesulfonamide structure

N-(3-(5-chloro-2-methylanilino)-4-oxo-1(4H)-naphthalenylidene)-2-naphthalenesulfonamide

Iupac Name:7-methyl-1,5-benzodioxepin-3-one
CAS No.: 28940-11-6
Molecular Weight:178.18
Modify Date.: 2022-02-23 11:02
1. Names and Identifiers
1.1 Name
N-(3-(5-chloro-2-methylanilino)-4-oxo-1(4H)-naphthalenylidene)-2-naphthalenesulfonamide
1.2 Synonyms

2-Naphthalenesulfonamide, N-[3-[(5-chloro-2-methylphenyl)amino]-4-oxo-1(4H)-naphthalenylidene]-

1.3 CAS No.
28940-11-6
1.4 CID
120101
1.5 Molecular Formula
C20H16ClNO4S (isomer)
1.6 Inchi
InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3
1.7 InChkey
SWUIQEBPZIHZQS-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC2=C(C=C1)OCC(=O)CO2
1.9 Isomers Smiles
CC1=CC2=C(C=C1)OCC(=O)CO2
2. Properties
3.1 Density
1.0±0.1 g/cm3 (Predicted)
3.1 Melting point
37.0 to 41.0 °C
3.1 Refractive index
1.538
3.1 Flash Point
400.3±32.9 °C (Predicted)
3.1 Vapour pressure
0.000831mmHg at 25°C
3.1 Precise Quality
178.06300
3.1 PSA
35.53000
3.1 logP
1.33530
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 178.18g/mol
  • Molecular Formula: C20H16ClNO4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.9
  • Exact Mass: 178.062994177
  • Monoisotopic Mass: 178.062994177
  • Complexity: 202
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 35.5
  • Heavy Atom Count: 13
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABIAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAqBSAAICCAAgIAAIiABGiIgNJiKEMR6COCKlwBEKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
7. Realated Product Infomation