CAS 597561-78-9 4-(Oxazol-2-yl)benzoic acid (HCID 21085871)

Substructure search Find similar structures

Basic information

CAS: 597561-78-9
Standard SMILES: O=C(O)c1ccc(-c2ncco2)cc1
InChIKey: NSWZKCPOERCLNH-UHFFFAOYSA-N
Molecular formula: C10H7NO3
Average molar mass: 189.17 g/mol
Monoisotopic mass: 189.04259308

Names & identifiers

Preferred name: 4-(Oxazol-2-yl)benzoic acid
IUPAC: 4-(1,3-oxazol-2-yl)benzoic acid
English name: 4-(OXAZOL-2-YL)BENZOIC ACID
Molecular formula: C10H7NO3
Molecular weight: 189.17

Names & synonyms

4-(Oxazol-2-yl)benzoic acid597561-78-94-(1,3-oxazol-2-yl)benzoic acidMFCD110403804-(Oxazol-2-yl)benzoicacid4-oxazol-2-ylbenzoic acidSCHEMBL3349308DTXSID10610639NSWZKCPOERCLNH-UHFFFAOYSA-NAKOS006306010AT25328BS-29096

Show more names

4-(2-Oxazolyl)benzoic acidBenzoic acid, 4-(2-oxazolyl)-

DA-19138CS-0188383F626936

Database identifiers

CAS: 597561-78-9
PubChem CID: 21085871
DTXSID: DTXSID10610639
EC Number: 182-873-9

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 211

Physicochemical properties

Boiling point: 375.8 · 375.8±44.0 °C(Predicted)
Density: 1.32 · 1.320±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.87 · 3.87±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501