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 structure
 structure

Iupac Name:2-bromo-1,1-diethoxyethane
CAS No.: 2032-35-1
Molecular Weight:197.072
Modify Date.: 2022-02-11 09:15
1. Names and Identifiers
1.1 CAS No.
2032-35-1
1.2 CID
74852
1.3 Molecular Formula
C37H44ClF3N4O6 (isomer)
1.4 Inchi
InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
1.5 InChkey
LILXDMFJXYAKMK-UHFFFAOYSA-N
1.6 Canonical Smiles
CCOC(CBr)OCC
1.7 Isomers Smiles
CCOC(CBr)OCC
2. Properties
3.1 Refractive index
1.438-1.44
3.1 Vapour pressure
0.599mmHg at 25°C
3.1 Precise Quality
196.01000
3.1 PSA
18.46000
3.1 logP
1.78040
3. Safety and Handling
4.1 Risk Statements
R10;R22;R23;R36/38
4.1 Safety Statements
S16;S26;S28;S37/39;S38;S45
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
UN 1989
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H319 Causes serious eye irritation

H330 Fatal 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.

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

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

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

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.

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

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

Storage

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

5. Computational chemical data
  • Molecular Weight: 197.072g/mol
  • Molecular Formula: C37H44ClF3N4O6
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.6
  • Exact Mass: 196.00989
  • Monoisotopic Mass: 196.00989
  • Complexity: 53
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 18.5
  • Heavy Atom Count: 9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAABQACwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAiAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==