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Home> Hot Product Listed 1   > 1H,5H-[1,2]Azaborolo[1,2-a][1,2]azaborole,tetrahydro-
136310-93-5 structure

1H,5H-[1,2]Azaborolo[1,2-a][1,2]azaborole,tetrahydro-

CAS No.:136310-93-5
Molecular Weight:472.42
Molecular Formula:C16H24N2O4 (isomer)
Names and Identifiers
Synonyms

1,2,3,5,6,7-hexahydroazaborolo[1,2-a]azaborole 1,5-azabora-bicyclo{3.3.0}octane 1-Aza-5-borabicyclo[3.3.0]octane AC1L3G3M DTXSID60167188 SCHEMBL8921033

Inchi
InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11?,12-,13+,16-,17+;;
InChkey
MQLXPRBEAHBZTK-KFEMZTBUSA-M
Canonical Smiles
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]
Isomers Smiles
C[N+]1([C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)
C.[Br-]
Properties
Density
1.003
Melting Point
218-2200C
Flash Point
257°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

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

H361 Suspected of damaging fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

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:472.42g/mol
  • Molecular Formula:C16H24N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:489.028
  • Monoisotopic Mass:489.028
  • Complexity:564
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:117A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB6OABgEAAAAAAAAAAAEgAAAWJEgAAsWAAABgAAAAAB4AAAHgQACAAADHzl0AayCYMABgiM ACDSCAIDAIAgCBBIiBlICIgLJjKglRCHcAAmwAG7mAfY6KwOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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