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Home> Hot Product Listed 4   > (4-Formyl-imidazol-1-yl)-acetic acid hydrochloride
5632-15-5 structure

(4-Formyl-imidazol-1-yl)-acetic acid hydrochloride

CAS No.:5632-15-5
EINECS(EC#): 269-825-3
Molecular Weight:320.4099
Molecular Formula:C22H20CL2N2O2S2 (isomer)
Names and Identifiers
Synonyms

2-(4-Formyl-1H-imidazol-1-yl)acetic acid

Inchi
InChI=1/C15H20N4O2S/c1-11-13(17-15(22)16-9-10-21-3)14(20)19(18(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,16,17,22)
Canonical Smiles
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NCCOC
Properties
Boiling Point
273℃
Refractive Index
1.642
Flash Point
101.2 °C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

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

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.

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

Response

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

P330 Rinse mouth.

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

P310 Immediately call a POISON CENTER/doctor/…

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:320.4099g/mol
  • Molecular Formula:C22H20CL2N2O2S2
  • XLogP3-AA:0.3
  • Exact Mass:320.130697
  • Monoisotopic Mass:320.130697
  • Complexity:461
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.9
  • Heavy Atom Count:22
  • 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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