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1H-Indole,6-chloro-2,3-dihydro- structure
1H-Indole,6-chloro-2,3-dihydro- structure

1H-Indole,6-chloro-2,3-dihydro-

Iupac Name:2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
CAS No.:29883-15-6
Molecular Weight:457.432
1. Names and Identifiers
1.1 Name
1H-Indole,6-chloro-2,3-dihydro-
1.2 Synonyms

6-CHLORO-2,3-DIHYDRO-1H-INDOLE 6-chloroindoline NSC 87628

1.3 CAS No.
29883-15-6
1.4 CID
656516
1.5 Molecular Formula
(C8H12N2.C6H10O4)X (isomer)
1.6 Inchi
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
1.7 InChkey
XUCIJNAGGSZNQT-JHSLDZJXSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
1.9 Isomers Smiles
C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
2. 3D Conformer
3. Properties
3.1 Density
1.63
3.2 Melting Point
223-226 DEG C
3.3 Boiling Point
°Cat760mmHg
3.4 Vapour
3.35E-23mmHg at 25°C
3.5 Refractive Index
1.649
3.6 Flash Point
388.6°C
3.7 Alpha
-38.5 o (C=4, H2O)
3.8 pKa
4.32±0.20(Predicted)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx and CN−.
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:457.432g/mol
  • Molecular Formula:(C8H12N2.C6H10O4)X
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.7
  • Exact Mass:457.15841068
  • Monoisotopic Mass:457.15841068
  • Complexity:638
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:202
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:11
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
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