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2-Chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide structure
2-Chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide structure

2-Chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide

Iupac Name:(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CAS No.:132112-35-7
Molecular Weight:328.87736
1. Names and Identifiers
1.1 Name
2-Chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
1.2 Synonyms

2-chloro-N-(2,3-dimethoxybenzyl)-N-methylacetamide AKOS000123060 CTK6H9147 EN300-12528 NE47997 Z85956702 ZINC4205398

1.3 CAS No.
132112-35-7
1.4 CID
6918111
1.5 Molecular Formula
C17H22N2O3 (isomer)
1.6 Inchi
InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1
1.7 InChkey
VSHFRHVKMYGBJL-CKUXDGONSA-N
1.8 Canonical Smiles
CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl
1.9 Isomers Smiles
CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl
2. Properties
3.1 Melting point
267-269°C
3.1 Refractive index
1.552
3.1 PSA
41.57000
3.1 logP
4.25500
3. Safety and Handling
4.1 Symbol
GHS05
4.1 Signal Word
Danger
4.1 Risk Statements
26/27/28-41
4.1 Safety Statements
22-36/37/39-45-39-26
4.1 Hazard Declaration
H318
4.1 RIDADR
UN 2811 6.1 / PGIII
4.1 Caution Statement
P280-P305 + P351 + P338 + P310
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:328.87736g/mol
  • Molecular Formula:C17H22N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:328.1917559
  • Monoisotopic Mass:328.1917559
  • Complexity:308
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:33.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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