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Home> Encyclopedia >   /  Other Inorganic Salts  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Syntheses Material Intermediates  /  Laboratory Chemicals
T6691580 structure
T6691580 structure

T6691580

Iupac Name:4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CAS No.:826-62-0
Molecular Weight:164.16
1. Names and Identifiers
1.1 Name
T6691580
1.2 Synonyms

AKOS008151179 MCULE-2512875735 MOLPORT-009-110-090 n-(1-ethyl-1h-indol-5-yl)-2,2-dimethylpropanamide n-(1-ethylindol-5-yl)-2,2-dimethylpropanamide Z915424972 ZINC58014174

1.3 CAS No.
826-62-0
1.4 CID
13223
1.5 Molecular Formula
C23H28N2O3 (isomer)
1.6 Inchi
InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2
1.7 InChkey
KNDQHSIWLOJIGP-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2C=CC1C3C2C(=O)OC3=O
1.9 Isomers Smiles
C1C2C=CC1C3C2C(=O)OC3=O
2. Properties
3.1 Melting point
158-164℃
3.1 Refractive index
1.583
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
164.04700
3.1 PSA
43.37000
3.1 logP
0.50810
3. Safety and Handling
4.1 Symbol
GHS05, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R41;R42/43
4.1 Safety Statements
S22;S24;S26;S37/39
4.1 Packing Group
I; II; III
4.1 Hazard Declaration
H317-H318-H334
4.1 RIDADR
UN 1325
4.1 Caution Statement
P261-P280-P305 + P351 + P338-P342 + P311
4.1 WGK Germany
3
4.1 RTECS
DT5600000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H317 May cause an allergic skin reaction

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

Precautionary statement(s)
Prevention

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.

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

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

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

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

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

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:164.16g/mol
  • Molecular Formula:C23H28N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.7
  • Exact Mass:164.047344113
  • Monoisotopic Mass:164.047344113
  • Complexity:277
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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