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1H-Imidazole, 1-(acetyloxy)-4,5-dihydro-2,4,4-trimethyl-5-phenyl- structure
1H-Imidazole, 1-(acetyloxy)-4,5-dihydro-2,4,4-trimethyl-5-phenyl- structure

1H-Imidazole, 1-(acetyloxy)-4,5-dihydro-2,4,4-trimethyl-5-phenyl-

Iupac Name:carbonyl dichloride
CAS No.:75-44-5
Molecular Weight:98.91
1. Names and Identifiers
1.1 Name
1H-Imidazole, 1-(acetyloxy)-4,5-dihydro-2,4,4-trimethyl-5-phenyl-
1.2 CAS No.
75-44-5
1.3 CID
6371
1.4 Molecular Formula
C19H21CLN4 (isomer)
1.5 Inchi
InChI=1S/CCl2O/c2-1(3)4
1.6 InChkey
YGYAWVDWMABLBF-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=O)(Cl)Cl
1.8 Isomers Smiles
C(=O)(Cl)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
-118 C
3.2 Vapour
1180 mm Hg ( 20 °C)
3.3 Refractive Index
1.419
4. Safety and Handling
4.1 Risk Statements
26-34-67-65-63-48/20-11
4.2 Safety Statements
9-26-36/37/39-45-62-28
4.3 HazardClass
2.3
4.4 Hazard Note
H225; H304; H314; H331; H336; H361d; H373
4.5 PackingGroup
O52
4.6 Transport
UN 3384
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Gases under pressure: Compressed gas

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H330 Fatal if inhaled

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

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/…

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.

P320 Specific treatment is urgent (see ... on this label).

Storage

P410+P403 Protect from sunlight. Store in a well-ventilated place.

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:98.91g/mol
  • Molecular Formula:C19H21CLN4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:97.9326200
  • Monoisotopic Mass:97.9326200
  • Complexity:29
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • 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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