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Home> Encyclopedia >   /  Antipyretic Analgesics and NSAIDs  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
3-Buten-2-one, 3-(chloromethyl)-4-phenyl-, (3Z)- structure
3-Buten-2-one, 3-(chloromethyl)-4-phenyl-, (3Z)- structure

3-Buten-2-one, 3-(chloromethyl)-4-phenyl-, (3Z)-

Iupac Name:4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1$l^{6},2-benzothiazine-3-carboxamide
CAS No.:36322-90-4
Molecular Weight:331.346
1. Names and Identifiers
1.1 Name
3-Buten-2-one, 3-(chloromethyl)-4-phenyl-, (3Z)-
1.2 Synonyms

(3Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one 232944-72-8 3-(Chloromethyl)-4-phenyl-3-butene-2-one Methyl[(Z)-alpha-(chloromethyl)styryl] ketone

1.3 CAS No.
36322-90-4
1.4 CID
54676228
1.5 Molecular Formula
C19H24N2 (isomer)
1.6 Inchi
InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
1.7 InChkey
QYSPLQLAKJAUJT-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3
1.9 Isomers Smiles
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3
2. 3D Conformer
3. Properties
3.1 Melting Point
198-200 °C
3.2 Refractive Index
1.714
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S26;S36
4.3 HazardClass
6.1(b)
4.4 Hazard Note
H301
4.5 PackingGroup
III
4.6 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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:331.346g/mol
  • Molecular Formula:C19H24N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:331.063
  • Monoisotopic Mass:331.063
  • Complexity:611
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:108A^2
  • Heavy Atom Count:23
  • 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: AAADccBzOABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQQSAAADAzB2gQ/sZLIEgKo Ajd3dHDCgDkxIiAJ2Di4bNiIZuLAmbGUcAhs1QPI2SeQwCAOAAAAAAAEAAAAAAAAAAgAAAAAAAAA AA==
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