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mfcd11505193 structure
mfcd11505193 structure

mfcd11505193

Iupac Name:(2-morpholin-4-ium-4-ylcyclohexyl) N-(2-methylphenyl)carbamate;chloride
CAS No.:29848-35-9
Molecular Weight:354.875
1. Names and Identifiers
1.1 Name
mfcd11505193
1.2 Synonyms

(7-chloro-3-ethylquinolin-2-yl)hydrazine,hydrochloride 7-chloro-3-ethyl-2-hydrazinoquinoline hydrochloride 7-chloro-3-ethyl-2-hydrazinylquinoline hydrochloride 7-chloro-3-ethyl-2-hydrazinylquinoline--hydrogen chloride (1/1) AKOS030559434 CTK8E5513 DTXSID10656714 HE299391 RT-017208

1.3 CAS No.
29848-35-9
1.4 CID
34738
1.5 Molecular Formula
C10H10F3N (isomer)
1.6 Inchi
InChI=1S/C18H26N2O3.ClH/c1-14-6-2-3-7-15(14)19-18(21)23-17-9-5-4-8-16(17)20-10-12-22-13-11-20;/h2-3,6-7,16-17H,4-5,8-13H2,1H3,(H,19,21);1H
1.7 InChkey
SPSNVNBPQMQTFZ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]
1.9 Isomers Smiles
CC1=CC=CC=C1NC(=O)OC2CCCCC2[NH+]3CCOCC3.[Cl-]
2. Properties
2.1 Vapour
5.26E-07mmHg at 25°C
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:354.875g/mol
  • Molecular Formula:C10H10F3N
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:354.1710204
  • Monoisotopic Mass:354.1710204
  • Complexity:385
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2