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2-Hexanone, 5-chloro- structure
2-Hexanone, 5-chloro- structure

2-Hexanone, 5-chloro-

Iupac Name:5-fluoro-1,3-dihydroindol-2-one
CAS No.:56341-41-4
Molecular Weight:151.14
1. Names and Identifiers
1.1 Name
2-Hexanone, 5-chloro-
1.2 Synonyms

2-Chlor-hexanon-5 2-chlorohexan-5-one 2-hexanone,5-chloro 5-Chlor-hexan-2-on 5-Chlor-hexanon-(2) 5-Chloro-2-hexanon 5-chloro-hexan-2-one

1.3 CAS No.
56341-41-4
1.4 CID
3731012
1.5 Molecular Formula
C18H16ClNO2S (isomer)
1.6 Inchi
InChI=1S/C8H6FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
1.7 InChkey
DDIIYGHHUMKDGI-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2=C(C=CC(=C2)F)NC1=O
1.9 Isomers Smiles
C1C2=C(C=CC(=C2)F)NC1=O
2. Properties
3.1 Melting point
143-147℃
3.1 Refractive index
1.56
3.1 Precise Quality
151.04300
3.1 PSA
29.10000
3.1 logP
1.45830
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22;S24/25
4.1 Hazard Class
IRRITANT, KEEP COLD
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight:151.14g/mol
  • Molecular Formula:C18H16ClNO2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:151.043341977
  • Monoisotopic Mass:151.043341977
  • Complexity:183
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.1
  • 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
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