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distillates (coal tar), high-temperature, acenaphthene oil crystn. mother liquor structure
distillates (coal tar), high-temperature, acenaphthene oil crystn. mother liquor structure

distillates (coal tar), high-temperature, acenaphthene oil crystn. mother liquor

Iupac Name:butyl-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]azanium sulfate
CAS No.:5716-20-1
Molecular Weight:516.648
1. Names and Identifiers
1.1 Name
distillates (coal tar), high-temperature, acenaphthene oil crystn. mother liquor
1.2 Synonyms

Distillates (coal tar), high-temp., acenaphthene oil crystn. mother liquor

1.3 CAS No.
5716-20-1
1.4 CID
9871212
1.5 EINECS(EC#)
310-305-3
1.6 Molecular Formula
C12H11N2NaO9S (isomer)
1.7 Inchi
InChI=1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)
1.8 InChkey
PARMADWNFXEEFC-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCNCC(C1=CC=C(C=C1)O)O.CCCCNCC(C1=CC=C(C=C1)O)O.OS(=O)(=O)O
1.10 Isomers Smiles
CCCCNCC(C1=CC=C(C=C1)O)O.CCCCNCC(C1=CC=C(C=C1)O)O.OS(=O)(=O)O
2. Properties
3.1 Melting Point
175-177°C
3. Safety and Handling
4.1 Risk Statements
22
4.2 Safety Statements
Poison by intravenous and intraperitoneal routes. Moderately toxic by subcutaneous route. A vasodilator. When heated to decomposition it emits toxic fumes of SOx and NOx. See also SULFATES.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

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:516.648g/mol
  • Molecular Formula:C12H11N2NaO9S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:516.25053741
  • Monoisotopic Mass:516.25053741
  • Complexity:237
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:188
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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