HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 97045Generated: October 27, 2026
Benzoylacetic acid
3-Oxo-3-phenylpropanoic acid · PHENYLOXYL ACETIC ACID · PHENYLIUM(R) · PHENYLIUM(TM) · AKOS BBS-00003724 · RARECHEM AL BO 0458 · PHENOXYETHANOIC ACID · PHENYL ETHER GLYCOLIC ACID
https://huagongshe.com/en/chemical/97045
Identifiers & Physical Properties
| CAS No. | 614-20-0 |
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| Molecular formula | C9H8O3 |
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| Average molar mass | 164.16 g/mol |
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| Monoisotopic mass | 164.04734412 g/mol |
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| SMILES | O=C(O)CC(=O)c1ccccc1 |
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| InChIKey | HXUIDZOMTRMIOE-UHFFFAOYSA-N |
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| PubChem CID | 97045 |
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| ChEMBL | CHEMBL3546292 |
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| ChEBI | CHEBI:28759 |
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| DTXSID | DTXSID70210316 |
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Chemical & Physical Properties
| XLogP | 1.2 |
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| Topological polar surface area | 54.4 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 3 |
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| Rotatable bonds | 3 |
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| Heavy atoms | 12 |
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| Formal charge | 0 |
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| Complexity | 180 |
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| Melting point | 98-100 °C(lit.) |
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| Boiling point | 349.1±25.0 °C(Predicted) |
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| Density | 1.242±0.06 g/cm3(Predicted) |
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| Storage conditions | 2-8°C |
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| pKa (acidity coefficient) | 2.76±0.32(Predicted) |
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| CAS DataBase Reference | 614-20-0(CAS DataBase Reference) |
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| FDA UNII | C0Z4E3K13K |
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| GHS pictogram | GHS07 |
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| Signal word | Warning |
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| GHS hazard statements | H302-H315-H319-H335 |
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| GHS precautionary statements | P261-P305+P351+P338 |
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| Hazard symbols | Xn |
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| Risk statements (R) | 22-36/37/38 |
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| Safety statements (S) | 26-36 |
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| Water hazard class (WGK) | 3 |
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| RTECS number | AJ2230000 |
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Safety & Regulations
| Water hazard class (WGK) | 3 |
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| RTECS number | AJ2230000 |
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| Risk statements (R) | 22-36/37/38 |
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| Signal word | Warning |
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| GHS pictogram | GHS07 |
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| Hazard symbols | Xn |
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| Safety statements (S) | 26-36 |
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| GHS hazard statements | H302-H315-H319-H335 |
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| GHS precautionary statements | P261-P305+P351+P338 |
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