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1-Tetrahydrofuran-2-ylethanamine hydrochloride structure
1-Tetrahydrofuran-2-ylethanamine hydrochloride structure

1-Tetrahydrofuran-2-ylethanamine hydrochloride

Iupac Name:5-phenylmethoxy-1H-indole
CAS No.:1215-59-4
Molecular Weight:223.26982
1. Names and Identifiers
1.1 Name
1-Tetrahydrofuran-2-ylethanamine hydrochloride
1.2 Synonyms

1-(oxolan-2-yl)ethan-1-amine hydrochloride

1.3 CAS No.
1215-59-4
1.4 CID
14624
1.5 Molecular Formula
C20H35NO7 (isomer)
1.6 Inchi
InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2
1.7 InChkey
JCQLPDZCNSVBMS-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3
1.9 Isomers Smiles
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3
2. Properties
3.1 Melting point
96-102℃
3.1 Refractive index
1.669
3.1 Vapour pressure
1.31E-06mmHg at 25°C
3.1 Precise Quality
223.10000
3.1 PSA
25.02000
3.1 logP
3.74690
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26
4.1 Hazard Class
IRRITANT
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
NL4850000
4. 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)

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

5. Computational chemical data
  • Molecular Weight:223.26982g/mol
  • Molecular Formula:C20H35NO7
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:223.099714038
  • Monoisotopic Mass:223.099714038
  • Complexity:237
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:25
  • Heavy Atom Count:17
  • 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
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