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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Other Inorganic Chemicals  /  Other Organic Chemicals
Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-, (1S,4R,5S)- structure
Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-, (1S,4R,5S)- structure

Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-, (1S,4R,5S)-

Iupac Name:isocyanic acid
CAS No.:75-13-8
Molecular Weight:43.02474
1. Names and Identifiers
1.1 Name
Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-, (1S,4R,5S)-
1.2 CAS No.
75-13-8
1.3 CID
6347
1.4 Molecular Formula
C7H3F6NO4 (isomer)
1.5 Inchi
InChI=1S/CHNO/c2-1-3/h2H
1.6 InChkey
OWIKHYCFFJSOEH-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=N)=O
1.8 Isomers Smiles
C(=N)=O
2. 3D Conformer
3. Properties
3.1 Melting Point
-86 °C
3.2 Refractive Index
1.395
3.3 Flash Point
141°C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H314 Causes severe skin burns and eye damage

H332 Harmful if inhaled

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

H335 May cause respiratory irritation

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.

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

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

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

P362+P364 Take off 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.

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

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:43.02474g/mol
  • Molecular Formula:C7H3F6NO4
  • Compound Is Canonicalized:False
  • XLogP3-AA:1
  • Exact Mass:43.005813655
  • Monoisotopic Mass:43.005813655
  • Complexity:27.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.9
  • Heavy Atom Count:3
  • 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
6. Similar Structures Products
7. Recommended Suppliers
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isocyanic acid CAS No.: 75-13-8
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ISOCYANIC ACID 75-13-8 supplier
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