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Home> Hot Product Listed B   > BAS 10209838
5662-95-3 structure

BAS 10209838

Iupac Name:8-oxaspiro[4.5]decane-7,9-dione
CAS No.:5662-95-3
Molecular Weight:168.192
Molecular Formula:C20H19FN2O3 (isomer)
Names and Identifiers
Synonyms

AC1MKMRP AKOS000676308 MCULE-4787263476 MOLPORT-002-017-901 n-(1-tert-butyl-1,3-benzodiazol-5-yl)butanamide n-(1-tert-butyl-1h-benzimidazol-5-yl)butanamide n-(1-tert-butyl-1h-benzoimidazol-5-yl)-butyramide n-(1-tert-butylbenzimidazol-5-yl)butanamide STK852907 STOCK6S-00839 VU0417924-1 ZINC4114811

Inchi
InChI=1S/C9H12O3/c10-7-5-9(3-1-2-4-9)6-8(11)12-7/h1-6H2
InChkey
GFWLMILMVMCJDI-UHFFFAOYSA-N
Canonical Smiles
C1CCC2(C1)CC(=O)OC(=O)C2
Properties
Melting Point
64-66 ºC
Refractive Index
1.502
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
Hazard Note
H315; H319; H335
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 5662-95-3 EC: BAS 10209838 ·ECHA C&L Inventory for CAS: CAS: 5662-95-3 EC: BAS 10209838
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

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

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

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:168.192g/mol
  • Molecular Formula:C20H19FN2O3
  • Compound Is Canonicalized:True
  • Exact Mass:168.079
  • Monoisotopic Mass:168.079
  • Complexity:208
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4A^2
  • Heavy Atom Count:12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADgCAgAAACAAABAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIziCPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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