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2-((2-Fluorobenzyl)amino)ethanol

PubChem CID
4719266
Structure
2-((2-Fluorobenzyl)amino)ethanol_small.png
2-((2-Fluorobenzyl)amino)ethanol_3D_Structure.png
Molecular Formula
Synonyms
  • 2-((2-Fluorobenzyl)amino)ethanol
  • 64834-60-2
  • 2-[(2-fluorophenyl)methylamino]ethanol
  • 2-[(2-fluorobenzyl)amino]ethanol
  • SCHEMBL16701643
Molecular Weight
169.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-16
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-((2-Fluorobenzyl)amino)ethanol.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bn(2-F)-Gly-ol
Sequence
G
HELM
PEPTIDE1{[c1ccc(c(c1)CNCCO)F]}$$$$
IUPAC
N-(2-fluorobenzyl)-glycinol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[(2-fluorophenyl)methylamino]ethanol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C9H12FNO/c10-9-4-2-1-3-8(9)7-11-5-6-12/h1-4,11-12H,5-7H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

KQBZLORTKBGHPZ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C1=CC=C(C(=C1)CNCCO)F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C9H12FNO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 European Community (EC) Number

109-066-6

3.3.3 DSSTox Substance ID

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
169.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
169.090292168 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
169.090292168 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
32.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
121
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

1 of 2
Technique
GC/MS
Source of Spectrum
DigiLab GmbH (C) 2024
Copyright
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
GC/MS
Source of Spectrum
DigiLab GmbH (C) 2024
Copyright
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Thumbnail
Thumbnail

7 Chemical Vendors

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes

P264, P270, P301+P316, P321, P330, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

8.1.2 Hazard Classes and Categories

Acute Tox. 3 (100%)

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

10 Classification

10.1 PFAS and Fluorinated Organic Compounds in PubChem

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Ethanol, 2-[[(2-fluorophenyl)methyl]amino]-
    https://commonchemistry.cas.org/detail?cas_rn=64834-60-2
  2. EPA DSSTox
    2-((2-Fluorobenzyl)amino)ethanol
    https://comptox.epa.gov/dashboard/DTXSID80405933
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    2-((2-Fluorobenzyl)Amino)Ethanol
    https://echa.europa.eu
  4. SpectraBase
    N-Hydroxyethyl-2-fluorobenzylamine
    https://spectrabase.com/spectrum/5ZX70jFEmBs
    N-Hydroxyethyl-2-fluorobenzylamine
    https://spectrabase.com/spectrum/2mkyubgA9D6
  5. Wikidata
    2-((2-Fluorobenzyl)amino)ethanol
    https://www.wikidata.org/wiki/Q82210706
  6. PubChem
  7. PATENTSCOPE (WIPO)
CONTENTS