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Home> Hot Product Listed C   > C.I. Direct Brown 231(9CI)
96946-42-8 structure

C.I. Direct Brown 231(9CI)

Iupac Name:benzenesulfonate;5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
CAS No.:96946-42-8
Molecular Weight:1243.487
Molecular Formula:C8H15NO3 (isomer)
Names and Identifiers
Synonyms

AtlanticDirect Brown 3RB-NB

Inchi
InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1
InChkey
XXZSQOVSEBAPGS-DONVQRBFSA-L
Canonical Smiles
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
Properties
Density
0.926
Melting Point
90-93 °C
Flash Point
163.9°C
Safety and Handling
Risk Statements
25-36
Safety Statements
45
Transport
UN 2811 6.1 / PGIII
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 96946-42-8 EC: C.I. Direct Brown 231(9CI) ·ECHA C&L Inventory for CAS: CAS: 96946-42-8 EC: C.I. Direct Brown 231(9CI)
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1243.487g/mol
  • Molecular Formula:C8H15NO3
  • Compound Is Canonicalized:True
  • Exact Mass:1242.5
  • Monoisotopic Mass:1242.5
  • Complexity:1560
  • Rotatable Bond Count:26
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:258A^2
  • Heavy Atom Count:87
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/PgBgAAAAAAAAAAAAAAAAAAAAAAA8eMGDAAAAAACxVAAAHgQAAAAADCzh2AYyD4MABAKI AiDSCHDCCEAgIAAIiBkOjIgNJiqEsRuGMCpmwBGKqAew8PsOoAABAAAQQABAAAIAACCAAAAAAAAA AA==
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