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1H-Imidazole-1-butanoic acid, 4,5-dimethyl-α-(methylamino)- structure
1H-Imidazole-1-butanoic acid, 4,5-dimethyl-α-(methylamino)- structure

1H-Imidazole-1-butanoic acid, 4,5-dimethyl-α-(methylamino)-

Iupac Name:trioxorhenium
CAS No.: 1314-28-9
Molecular Weight:234.20500
Modify Date.: 2022-03-24 01:18
1. Names and Identifiers
1.1 Name
1H-Imidazole-1-butanoic acid, 4,5-dimethyl-α-(methylamino)-
1.2 CAS No.
1314-28-9
1.3 CID
102110
1.4 Molecular Formula
C12H15N3O (isomer)
1.5 Inchi
InChI=1S/3O.Re
1.6 InChkey
YSZJKUDBYALHQE-UHFFFAOYSA-N
1.7 Canonical Smiles
O=[Re](=O)=O
1.8 Isomers Smiles
O=[Re](=O)=O
2. Properties
3.1 Melting point
400ºC (dec.)
3.1 Precise Quality
234.94000
3.1 PSA
51.21000
3.1 logP
-0.35640
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37
4.1 Safety Statements
S22; S26; S37/39
4.1 Hazard Declaration
H319-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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: 234.20500g/mol
  • Molecular Formula: C12H15N3O
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 234.940496
  • Monoisotopic Mass: 234.940496
  • Complexity: 61.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 51.2
  • Heavy Atom Count: 4
  • 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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