p-((1-Oxoallyl)amino)benzoic acid

HCID 84866

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Basic information

CAS: 15286-98-3
Standard SMILES: C=CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: MNIDYHCRWJBKLX-UHFFFAOYSA-N
Molecular formula: C10H9NO3
Average molar mass: 191.18 g/mol
Monoisotopic mass: 191.05824315

Names & identifiers

Preferred name: p-((1-Oxoallyl)amino)benzoic acid
IUPAC: 4-(prop-2-enoylamino)benzoic acid
English name: p-[(1-oxoallyl)amino]benzoic acid
Molecular formula: C10H9NO3
Molecular weight: 191.18

Names & synonyms

15286-98-3P-[(1-OXOALLYL)AMINO]BENZOIC ACIDp-((1-Oxoallyl)amino)benzoic acidN-Acryloyl-p-aminobenzoic AcidEINECS 239-330-7DTXSID80165146RefChem:857899DTXCID7087637239-330-74-acrylamidobenzoic acid4-(prop-2-enamido)benzoic acid4-(prop-2-enoylamino)benzoic acid

Show more names

4-(prop-2-enamido)benzoic acid - [AC77897]Benzoic acid, 4-[(1-oxo-2-propen-1-yl)amino]-

MFCD005843174-(acrylamido)benzoic acid4-[(1-Oxo-2-propen-1-yl)amino]benzoic acid4-acrylamidobenzoicacidp-acrylamidobenzoic acid4-[(1-Oxo-2-propenyl)amino]benzoic acidSCHEMBL890715QAA28698

Database identifiers

CAS: 15286-98-3
PubChem CID: 84866
DTXSID: DTXSID80165146
EC Number: 239-330-7
Nikkaji: J218.395A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 242

Physicochemical properties

Melting point: 220 °C · 220 °C
Boiling point: 436.9 · 436.9±37.0 °C(Predicted)
Density: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 4.28 · 4.28±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.