| SpectraBase Spectrum ID |
9mClvG5HRuZ |
| Name |
3-Fluorobenzoic acid ethyl ester |
| CAS Registry Number |
451-02-5 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
168.058657691 u |
| Formula |
C9H9FO2 |
| InChI |
InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 |
| InChIKey |
SMMIKBXLEWTSJD-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
168.167 g/mol |
| Nominal Mass |
168 u |
| Quality |
972 |
| Retention Index |
1137 |
| SMILES |
C=1(C(OCC)=O)C=C(C=CC1)F |
| SPLASH |
splash10-00dj-7900000000-8e281ef44aeb41474804 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
ethyl 3-fluorobenzoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_004997 |
