3-(4-Nitrophenoxy)benzoic acid

HCID 767919CAS 27237-21-4

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Basic information

Standard SMILES: O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RMCHRSGYGNEWJY-UHFFFAOYSA-N
Molecular formula: C13H9NO5
Average molar mass: 259.21 g/mol
Monoisotopic mass: 259.04807239

Names & identifiers

Preferred name: 3-(4-Nitrophenoxy)benzoic acid
IUPAC: 3-(4-nitrophenoxy)benzoic acid
English name: 3-(4-NITROPHENOXY)BENZOIC ACID
Molecular formula: C13H9NO5
Molecular weight: 259.21

Names & synonyms

3-(4-nitrophenoxy)benzoic acid27237-21-4MFCD006901343-(4-Nitro-phenoxy)-benzoic acidOprea1_333652Oprea1_527786SMR000171395SCHEMBL177838MLS000553629CHEMBL1369092DTXSID801306451HMS2537H05

Show more names

AKOS BC-0782Benzoic acid, 3-(4-nitrophenoxy)-

DIHYDROCYCLACETCBA237214-(3-Carboxyphenoxy)-l-nitrobenzeneAB7669STK2587404-(3-carboxyphenoxy)-1-nitrobenzeneAKOS000746077BS-27779

Database identifiers

CAS: 27237-21-4
PubChem CID: 767919
DTXSID: DTXSID801306451
ChEMBL: CHEMBL1369092

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 332

Physicochemical properties

Melting point: 183 °C · 183 °C
Boiling point: 438 · 438.0±25.0 °C(Predicted)
Density: 1.405 · 1.405±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.91 · 3.91±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: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2916399090 · 2916399090