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Halo-PEG(5)-azide structure
Halo-PEG(5)-azide structure

Halo-PEG(5)-azide

Iupac Name:(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
CAS No.:83-86-3
Molecular Weight:660.029
1. Names and Identifiers
1.1 Name
Halo-PEG(5)-azide
1.2 CAS No.
83-86-3
1.3 CID
890
1.4 Molecular Formula
C3H8O4S (isomer)
1.5 Inchi
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
1.6 InChkey
IMQLKJBTEOYOSI-UHFFFAOYSA-N
1.7 Canonical Smiles
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
1.8 Isomers Smiles
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
2. Properties
3.1 Melting point
<25 °C
3.1 Refractive index
1.391
3.1 Precise Quality
659.86100
3.1 PSA
459.42000
3.1 logP
-3.13260
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 RIDADR
1760
4.1 WGK Germany
-
4.1 RTECS
NM7525000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1A

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

Response

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

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

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:660.029g/mol
  • Molecular Formula:C3H8O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_10.3
  • Exact Mass:659.86137342
  • Monoisotopic Mass:659.86137342
  • Complexity:818
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:12
  • Hydrogen Bond Acceptor Count:24
  • Topological Polar Surface Area:401
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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