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Home> Hot Product Listed 4   > 4-ALLYL-4-HYDROXY-3,5-DIMETHOXY-2,5-CYCLOHEXADIEN-1-ONE
13637-71-3 structure

4-ALLYL-4-HYDROXY-3,5-DIMETHOXY-2,5-CYCLOHEXADIEN-1-ONE

CAS No.:13637-71-3
Molecular Weight:257.5946
Molecular Formula:C14H16BRNO3 (isomer)
Names and Identifiers
Synonyms

4-allyl-4-hydroxy-3,5-dimethoxycyclohexa-2,5-dienone 4-hydroxy-3,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one

Inchi
InChI=1/2ClHO4.Ni/c2*2-1(3,4)5;/h2*(H,2,3,4,5);/q;;+2/p-2
Canonical Smiles
[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Ni+2]
Properties
Melting Point
140 ºC(lit.)
Safety and Handling
Risk Statements
R49
Safety Statements
53-16-26-36/37/39-45
HazardClass
5.1
PackingGroup
II
Transport
UN 1481 5
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Skin sensitization, Category 1

Respiratory sensitization, Category 1

Germ cell mutagenicity, Category 2

Specific target organ toxicity – repeated exposure, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

Carcinogenicity, Category 1A

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H341 Suspected of causing genetic defects

H372 Causes damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

H350i

H360D

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.

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

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

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

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.

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

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

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

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:257.5946g/mol
  • Molecular Formula:C14H16BRNO3
  • Exact Mass:255.83237
  • Monoisotopic Mass:255.83237
  • Complexity:95.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:149
  • Heavy Atom Count:11
  • 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:3
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