4-Anilino-3-nitrobenzoic acid

HCID 3824366

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Basic information

CAS: 16927-49-4
Standard SMILES: O=C(O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: UGUUCNPLYAGMNG-UHFFFAOYSA-N
Molecular formula: C13H10N2O4
Average molar mass: 258.23 g/mol
Monoisotopic mass: 258.0640568

Names & identifiers

Preferred name: 4-Anilino-3-nitrobenzoic acid
IUPAC: 4-anilino-3-nitrobenzoic acid
English name: 4-Anilino-3-nitrobenzoic acid
Molecular formula: C13H10N2O4
Molecular weight: 258.23

Names & synonyms

4-anilino-3-nitrobenzoic acid16927-49-4DTXSID40396914RefChem:290159DTXCID303477733-nitro-4-(phenylamino)benzoic acid4-anilino-3-nitro-benzoic AcidMFCD004373104-ANILINO-3-NITROBENZOICACIDOprea1_851763CHEMBL237296F2158-0870

Show more names

Benzoic acid,3-nitro-4-(phenylaMino)-

SCHEMBL23386163-nitro-4-phenylaminobenzoic acidUGUUCNPLYAGMNG-UHFFFAOYSA-N3-nitro-4-(phenylazaniumyl)benzoate3-Nitro-4-phenylamino-benzoic AcidBBL003745EBC-08271STK095928

Database identifiers

CAS: 16927-49-4
PubChem CID: 3824366
DTXSID: DTXSID40396914
ChEMBL: CHEMBL237296
EC Number: 991-532-0
Nikkaji: J304.625G

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 95.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 336

Physicochemical properties

Melting point: 262 °C · 262 °C
Boiling point: 445.7 · 445.7±40.0 °C(Predicted)
Density: 1.435 · 1.435±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.15 · 4.15±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303-H315-H319-H335-H413
Precautionary statements: 261 · P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501
HazardClass: IRRITANT

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_class: IRRITANT
Hazard statements: H303-H315-H319-H335-H413
Precautionary statements: P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501