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Home> Hot Product Listed 4   > 4-Chloro-α-[1,1-dimethyl-2-(dimethylamino)ethyl]benzyl alcohol
114870-03-0 structure

4-Chloro-α-[1,1-dimethyl-2-(dimethylamino)ethyl]benzyl alcohol

Iupac Name:decasodium;[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl] sulfate
CAS No.:114870-03-0
Molecular Weight:1730.051
Molecular Formula:C13H15NO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1
InChkey
XEKSTYNIJLDDAZ-JASSWCPGSA-F
Canonical Smiles
COC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Isomers Smiles
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@
H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=
O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H](
[C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)
[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Properties
Boiling Point
415°C at 760 mmHg
Flash Point
227.5°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1730.051g/mol
  • Molecular Formula:C13H15NO2
  • Compound Is Canonicalized:True
  • Exact Mass:1728.786
  • Monoisotopic Mass:1728.786
  • Complexity:3340
  • Rotatable Bond Count:22
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:52
  • Topological Polar Surface Area:895A^2
  • Heavy Atom Count:101
  • Defined Atom Stereocenter Count:25
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:11
  • CACTVS Substructure Key Fingerprint: AAADcfB7PjB4AAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAHgAQSAAACDzxgAcCCABABgAI AACQCDIAAAAAAAAAAIFAAAATEBYAgAQjQAAHMAAHAAH6fA1AAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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