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6-methoxy-N-nonyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride structure
6-methoxy-N-nonyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride structure

6-methoxy-N-nonyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride

CAS No.:13553-79-2
Molecular Weight:695.762
1. Names and Identifiers
1.1 Name
6-methoxy-N-nonyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride
1.2 Synonyms

(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-nonylazanium chloride 1-NAPHTHYLAMINE, 1,2,3,4-TETRAHYDRO-6-METHOXY-N-NONYL-, HYDROCHLORIDE 67510-77-4 6-Methoxy-N-nonyl-1,2,3,4-tetrahydro-1-naphthylamine hydrochloride AC1L2MLL

1.3 CAS No.
13553-79-2
1.4 CID
6436726
1.5 Molecular Formula
C11H14OS (isomer)
1.6 Inchi
InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
1.7 InChkey
BTVYFIMKUHNOBZ-ODRIEIDWSA-N
1.8 Canonical Smiles
CC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C
1.9 Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)O[C@@](C4=O)(O/
C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)
C)/C
2. 3D Conformer
3. Properties
3.1 Density
1.261
3.2 Melting Point
179-181℃ (dec.)
3.3 Vapour
0mmHg at 25°C
3.4 Refractive Index
1.605
3.5 Flash Point
145.3°C
3.6 Alpha
D20 +476° (c = 0.1 in methanol)
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 single exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H371 May cause damage to organs

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

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:695.762g/mol
  • Molecular Formula:C11H14OS
  • Compound Is Canonicalized:True
  • Exact Mass:695.294
  • Monoisotopic Mass:695.294
  • Complexity:1480
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:195A^2
  • Heavy Atom Count:50
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiBAAAAHgAQCAAADRyhmAICDoLABgCI AqXSWAKCCAAkIgAIiAHECMgcNzaGtT+meWCl5BWMucf77/zu4AADCAAYAADAAAYQADAAAAAAAAAA AA==
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