3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：164.16g/mol
Molecular Formula：C_₂₃H_₂₈N_₂O_₃
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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