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2-Amino-1-(4-fluorophenyl)ethanol

PubChem CID
9827
Structure
2-Amino-1-(4-fluorophenyl)ethanol_small.png
2-Amino-1-(4-fluorophenyl)ethanol_3D_Structure.png
Molecular Formula
Synonyms
  • 456-05-3
  • 2-amino-1-(4-fluorophenyl)ethanol
  • 2-amino-1-(4-fluorophenyl)ethan-1-ol
  • 2-Amino-1-(4-fluorophenyl)-1-ethanol
  • Benzenemethanol, a-(aminomethyl)-4-fluoro-
Molecular Weight
155.17 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Amino-1-(4-fluorophenyl)ethanol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-1-(4-fluorophenyl)ethanol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C8H10FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

LPKXWVNNGWDLMT-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC(=CC=C1C(CN)O)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H10FNO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

456-05-3

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
155.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
155.074642105 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
155.074642105 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
46.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
113
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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 2021.10.14)

3.2 Experimental Properties

3.2.1 Collision Cross Section

128.72 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Ross et al. JASMS 2022; 33; 1061-1072. DOI:10.1021/jasms.2c00111

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian A-60
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2 UV Spectra

4.2.1 UV-VIS Spectra

Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
E. D. Bergmann, the Hebrew University of Jerusalem, Israel
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.3.2 Vapor Phase IR Spectra

Instrument Name
DIGILAB FTS-14
Technique
Vapor Phase
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, 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.

7.1.2 Hazard Classes and Categories

Acute Tox. 4 (100%)

Acute Tox. 4 (100%)

Skin Corr. 1B (100%)

Acute Tox. 4 (100%)

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Biological Test Results

10.1 BioAssay Results

11 Classification

11.1 UN GHS Classification

11.2 CCSBase Classification

11.3 EPA DSSTox Classification

11.4 PFAS and Fluorinated Organic Compounds in PubChem

11.5 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. CCSbase
    CCSbase Classification
    https://ccsbase.net/
  2. EPA DSSTox
    2-amino-1-(4-fluorophenyl)ethanol
    https://comptox.epa.gov/dashboard/DTXSID00274502
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  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
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. SpectraBase
    alpha-(aminomethyl)-p-fluorobenzyl alcohol
    https://spectrabase.com/spectrum/586UqO6ycDF
    alpha-(AMINOMETHYL)-p-FLUOROBENZYL ALCOHOL
    https://spectrabase.com/spectrum/5VKlluVtGN5
    alpha-(aminomethyl)-p-fluorobenzyl alcohol
    https://spectrabase.com/spectrum/89yJNyNa7Ch
    BENZYL ALCOHOL, A-/AMINOMETHYL/- P-FLUORO-,
    https://spectrabase.com/spectrum/CComP2TiQiL
  6. Springer Nature
  7. Wikidata
    2-amino-1-(4-fluorophenyl)ethanol
    https://www.wikidata.org/wiki/Q82003856
  8. PubChem
  9. GHS Classification (UNECE)
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS