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Home> Hot Product Listed M   > MOLPORT-007-866-563
496-15-1 structure

MOLPORT-007-866-563

Iupac Name:2,3-dihydro-1H-indole
CAS No.:496-15-1
Molecular Weight:119.167
Molecular Formula:C21H20N4O3 (isomer)
Names and Identifiers
Synonyms

AKOS002081719 ethyl 4-(4-propan-2-ylanilino)quinazoline-2-carboxylate ethyl 4-[(4-isopropylphenyl)amino]quinazoline-2-carboxylate ZINC15784031

Inchi
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
InChkey
LPAGFVYQRIESJQ-UHFFFAOYSA-N
Canonical Smiles
C1CNC2=CC=CC=C21
Properties
Melting Point
-21℃
Vapour
0.0783mmHg at 25°C
Refractive Index
1.592-1.594
HS Code
29339990
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 496-15-1 EC: MOLPORT-007-866-563 ·ECHA C&L Inventory for CAS: CAS: 496-15-1 EC: MOLPORT-007-866-563
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:119.167g/mol
  • Molecular Formula:C21H20N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:119.073
  • Monoisotopic Mass:119.073
  • Complexity:101
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12A^2
  • Heavy Atom Count:9
  • 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: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAAQAAAADAjBGAQwwILAAACA AiRCQACCAAAhAgAIiIAIZIgIICLAkZGEIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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