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Methyl 2,5-bis-O-(phenylmethyl)-β-D-ribofuranoside structure
Methyl 2,5-bis-O-(phenylmethyl)-β-D-ribofuranoside structure

Methyl 2,5-bis-O-(phenylmethyl)-β-D-ribofuranoside

Iupac Name:5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
CAS No.:28721-07-5
Molecular Weight:252.273
1. Names and Identifiers
1.1 Name
Methyl 2,5-bis-O-(phenylmethyl)-β-D-ribofuranoside
1.2 Synonyms

Methyl 2,5-di-O-benzyl-β-D-ribofuranoside β-D-Ribofuranoside, methyl 2,5-bis-O-(phenylmethyl)-

1.3 CAS No.
28721-07-5
1.4 CID
34312
1.5 Molecular Formula
C8H6ClIO2 (isomer)
1.6 Inchi
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
1.7 InChkey
CTRLABGOLIVAIY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N
1.9 Isomers Smiles
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N
2. Properties
3.1 Melting point
218 - 224 C
3.1 Refractive index
1.661
3.1 Vapour pressure
1.52E-08mmHg at 25°C
3.1 Precise Quality
252.09000
3.1 PSA
63.40000
3.1 logP
3.40750
3. Safety and Handling
4.1 Risk Statements
22-36-20/21/22-11
4.1 RIDADR
20kgs
4.1 WGK Germany
3
4.1 RTECS
HN8445000
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 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful 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:252.273g/mol
  • Molecular Formula:C8H6ClIO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:252.089877630
  • Monoisotopic Mass:252.089877630
  • Complexity:382
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:63.4
  • Heavy Atom Count:19
  • 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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