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Aluminium Red RLW structure
Aluminium Red RLW structure

Aluminium Red RLW

Iupac Name:sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate
CAS No.:115436-72-1
Molecular Weight:305.094
1. Names and Identifiers
1.1 Name
Aluminium Red RLW
1.2 CAS No.
115436-72-1
1.3 CID
4194514
1.4 EINECS(EC#)
612-219-4
1.5 Molecular Formula
(C3H6O)n(C3H6O)n(C3H6O)n(C3H6O)nC6H14O5 (isomer)
1.6 Inchi
InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1
1.7 InChkey
DRFDPXKCEWYIAW-UHFFFAOYSA-M
1.8 Canonical Smiles
C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
1.9 Isomers Smiles
C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
2. Properties
3.1 Melting point
252-262°C
3.1 Vapour pressure
4.03E-20mmHg at 25°C
3.1 Precise Quality
304.98300
3.1 PSA
170.63000
3.1 logP
0.06380
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
62-64
4.1 Safety Statements
20-22-36/37
4.1 Hazard Declaration
H302 + H312 + H332
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
SZ8567500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P280 Wear protective gloves/protective clothing/eye protection/face protection.

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

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

Response

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

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

P362+P364 Take off contaminated clothing and wash it before reuse.

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

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:305.094g/mol
  • Molecular Formula:(C3H6O)n(C3H6O)n(C3H6O)n(C3H6O)nC6H14O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:304.98301994
  • Monoisotopic Mass:304.98301994
  • Complexity:375
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:151
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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