4-Phenylacetylamino-benzoic acid methyl ester
Basic information
- CAS
97728-11-5- Standard SMILES
COC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1- InChIKey
XDBYHWVNGBJPSG-UHFFFAOYSA-N- Molecular formula
- C16H15NO3
- Average molar mass
- 269.29 g/mol
- Monoisotopic mass
- 269.10519334
Names & identifiers
- Preferred name
- 4-Phenylacetylamino-benzoic acid methyl ester
- IUPAC
- methyl 4-[(2-phenylacetyl)amino]benzoate
- English name
- methyl 4-[(phenylacetyl)amino]benzoate
- Molecular formula
- C16H15NO3
- Molecular weight
- 269.3
Names & synonyms
4-PHENYLACETYLAMINO-BENZOIC ACID METHYL ESTERRefChem:526390651-651-8methyl 4-(2-phenylacetamido)benzoate97728-11-5methyl 4-[(phenylacetyl)amino]benzoatemethyl 4-[(2-phenylacetyl)amino]benzoateBenzoic acid, 4-[(phenylacetyl)amino]-, methyl esterCBMicro_048087Oprea1_256301Oprea1_675227MLS000062981
Show more names
Benzoic acid, 4-[(2-phenylacetyl)amino]-, methyl ester
CHEMBL1391178DTXSID20349948HMS2360O15STK070494AKOS001648249methyl 4-(2-phenylacetylamino)benzoateSMR000071668ST042684
Database identifiers
- CAS
97728-11-5- PubChem CID
- 669121
- DTXSID
DTXSID20349948- ChEMBL
CHEMBL1391178- EC Number
- 651-651-8
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 140 · 140-144 °C
- Boiling point
- 487.5 · 487.5±38.0 °C(Predicted)
- Density
- 1.217 · 1.217±0.06 g/cm3(Predicted)
- pka
- 14.43 · 14.43±0.70(Predicted)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Suppliers
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Related reactions
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Compound notes
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