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(1alpha,1'alpha)-7,12'-dihydroxy-6,6'-dimethoxy-2,2,2'-trimethyloxyacanthan-2-ium structure
(1alpha,1'alpha)-7,12'-dihydroxy-6,6'-dimethoxy-2,2,2'-trimethyloxyacanthan-2-ium structure

(1alpha,1'alpha)-7,12'-dihydroxy-6,6'-dimethoxy-2,2,2'-trimethyloxyacanthan-2-ium

Iupac Name:1-(2,3-dichlorophenyl)piperazine
CAS No.:119532-26-2
Molecular Weight:267.58
1. Names and Identifiers
1.1 Name
(1alpha,1'alpha)-7,12'-dihydroxy-6,6'-dimethoxy-2,2,2'-trimethyloxyacanthan-2-ium
1.2 Synonyms

2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido[2′,3′:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 3,4,4a,5,16a,17,18,19-octahydro-9,22-dihydroxy-21,22-dimethoxy-4,17,17-trimethyl-, (4aS,16aR)- AC1L9CLK C09580 CHEBI:6625 DTXSID30331798 macoline Oxyacanthanium, 7,12′-dihydroxy-6,6′-dimethoxy-2,2,2′-trimethyl-, (1α,1′α)-

1.3 CAS No.
119532-26-2
1.4 CID
11630372
1.5 Molecular Formula
C23H28N4O (isomer)
1.6 Inchi
InChI=1S/C10H12Cl2N2.ClH/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H
1.7 InChkey
CYQFNNSFAGXCEC-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl.Cl
1.9 Isomers Smiles
C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl.Cl
2. Properties
3.1 Density
1.061
3.1 Melting point
245-247°C
3.1 Flash Point
190.215°C
3.1 Vapour pressure
1.77E-07mmHg at 25°C
3.1 Precise Quality
230.03800
3.1 PSA
15.27000
3.1 logP
2.79680
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36
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 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P391 Collect spillage.

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:267.58g/mol
  • Molecular Formula:C23H28N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:266.014432
  • Monoisotopic Mass:266.014432
  • Complexity:183
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:15.3
  • Heavy Atom Count:15
  • 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:2
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