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1α,7α,10αH-Guaia-4,11-dien-3-one structure
1α,7α,10αH-Guaia-4,11-dien-3-one structure

1α,7α,10αH-Guaia-4,11-dien-3-one

Iupac Name:5-bromo-2,4-dichloropyrimidine
CAS No.:36082-50-5
Molecular Weight:227.87
1. Names and Identifiers
1.1 Name
1α,7α,10αH-Guaia-4,11-dien-3-one
1.2 CAS No.
36082-50-5
1.3 CID
289973
1.4 Molecular Formula
C14H13NO2S2 (isomer)
1.5 Inchi
InChI=1S/C4HBrCl2N2/c5-2-1-8-4(7)9-3(2)6/h1H
1.6 InChkey
SIKXIUWKPGWBBF-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=C(C(=NC(=N1)Cl)Cl)Br
1.8 Isomers Smiles
C1=C(C(=NC(=N1)Cl)Cl)Br
2. Properties
3.1 Melting point
29-30℃
3.1 Refractive index
n20/D 1.603(lit.)
3.1 Precise Quality
225.87000
3.1 PSA
25.78000
3.1 logP
2.54590
3. Safety and Handling
4.1 Risk Statements
R23/24/25;R34
4.1 Safety Statements
S26;S27;S36/37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 RIDADR
UN 3263
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

Response

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

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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/\u2026

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P311 Call a POISON CENTER/doctor/\u2026

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:227.87g/mol
  • Molecular Formula:C14H13NO2S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:225.87002
  • Monoisotopic Mass:225.87002
  • Complexity:103
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:25.8
  • 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
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