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1,4-Methanopyrrolo[2,1-d][1,2,5]oxadiazepine,1,2,4,5-tetrahydro-2-(phenylmethyl)- structure
1,4-Methanopyrrolo[2,1-d][1,2,5]oxadiazepine,1,2,4,5-tetrahydro-2-(phenylmethyl)- structure

1,4-Methanopyrrolo[2,1-d][1,2,5]oxadiazepine,1,2,4,5-tetrahydro-2-(phenylmethyl)-

Iupac Name:(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CAS No.:21343-40-8
Molecular Weight:412.658
1. Names and Identifiers
1.1 Name
1,4-Methanopyrrolo[2,1-d][1,2,5]oxadiazepine,1,2,4,5-tetrahydro-2-(phenylmethyl)-
1.2 CAS No.
21343-40-8
1.3 CID
30604
1.4 Molecular Formula
C16H13NO2 (isomer)
1.5 Inchi
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/t20-,21+,24+,25-,26+,28-/m1/s1
1.6 InChkey
KJKIIUAXZGLUND-ULHIVVETSA-N
1.7 Canonical Smiles
CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
1.8 Isomers Smiles
C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
2. Properties
3.1 Melting Point
45-51°C
3.2 Vapour
5.06E-14mmHg at 25°C
3.3 Refractive Index
1.542
3. Safety and Handling
4.1 Risk Statements
UN 2811
4.2 Transport
UN2811 6.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301+H311 Toxic if swallowed or in contact with skin

H330 Fatal if inhaled

H372 Causes damage to organs through prolonged or repeated exposure

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.

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.

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).

P314 Get medical advice/attention if you feel unwell.

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:412.658g/mol
  • Molecular Formula:C16H13NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6
  • Exact Mass:412.334130642
  • Monoisotopic Mass:412.334130642
  • Complexity:725
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:3
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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