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Home> Hot Product Listed 1   > (1S,2R)-1,2-INDANEDIOLE
6119-47-7 structure

(1S,2R)-1,2-INDANEDIOLE

Iupac Name:(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
CAS No.:6119-47-7
Molecular Weight:396.912
Molecular Formula:C12H18 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C20H24N2O2.ClH.2H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;2*1H2/t13-,14?,19-,20+;;;/m0.../s1
InChkey
MPQKYZPYCSTMEI-WGGWNXAOSA-N
Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.Cl
Isomers Smiles
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CCN3C[C@@H]4C=C)O.O.O.Cl
Properties
Melting Point
115-116 °C (dec.)(lit.)
Refractive Index
-250 ° (C=2, EtOH)
HS Code
29392000
Safety and Handling
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
Transport
1544
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 6119-47-7 EC: (1S,2R)-1,2-INDANEDIOLE ·ECHA C&L Inventory for CAS: CAS: 6119-47-7 EC: (1S,2R)-1,2-INDANEDIOLE
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

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

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

Computational chemical data
  • Molecular Weight:396.912g/mol
  • Molecular Formula:C12H18
  • Compound Is Canonicalized:True
  • Exact Mass:396.182
  • Monoisotopic Mass:396.182
  • Complexity:457
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:47.6A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFgCg AzRnRACCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAA AA==
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