| SpectraBase Spectrum ID |
7RGmaCVaSMI |
| Name |
Benzenepropanoyl chloride |
| CAS Registry Number |
645-45-4 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
168.034192609 u |
| Formula |
C9H9ClO |
| InChI |
InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 |
| InChIKey |
MFEILWXBDBCWKF-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
168.623 g/mol |
| Nominal Mass |
168 u |
| Quality |
809 |
| Retention Index |
1231 |
| SMILES |
C1(CCC(Cl)=O)=CC=CC=C1 |
| SPLASH |
splash10-0zfu-8900000000-18deff9e1c9b5721c093 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3-phenylpropanoyl chloride |
| Technique |
GC/MS |
| Wiley ID |
DD2024_026577 |
