3-Hydroxy-2-nitrobenzoic acid

HCID 293291CAS 602-00-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cccc(O)c1[N+](=O)[O-]
InChIKey: KPDBKQKRDJPBRM-UHFFFAOYSA-N
Molecular formula: C7H5NO5
Average molar mass: 183.12 g/mol
Monoisotopic mass: 183.01677226

Names & identifiers

Preferred name: 3-Hydroxy-2-nitrobenzoic acid
IUPAC: 3-hydroxy-2-nitrobenzoic acid
English name: 3-Hydroxy-2-nitrobenzoic acid
Molecular formula: C7H5NO5
Molecular weight: 183.12

Names & synonyms

3-HYDROXY-2-NITROBENZOIC ACIDDTXSID00975623RefChem:502345DTXCID001403021676-645-2602-00-63-hydroxy-2-nitro-benzoic acidBenzoic acid, hydroxynitro-MFCD00017003Benzoic acid, 3-hydroxy-2-nitro-NSC-159685NSC 159685

Show more names

3-Hydroxy-2-nitrobenzoicAcid>Benzoic acid, 3-hydroxy-2-nitro-3-HYDROXY-2-NITROBENZOIC ACID, 98+%

3-Hydroxy-2-nitrobenzoicacid2-Nitro-3-hydroxybenzoic acidNSC159685Nitro-m-oxybenzoesaureF9A2W8R5VVSCHEMBL71886SCHEMBL29589123KPDBKQKRDJPBRM-UHFFFAOYSA-N

Database identifiers

CAS: 602-00-6
PubChem CID: 293291
DTXSID: DTXSID00975623
UNII: F9A2W8R5VV
EC Number: 676-645-2
Nikkaji: J911.409B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 103 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 179 · 179-181°C
Boiling point: 363 °C · 363°C
Density: 1.631 · 1.631
Flash point: 167 °C · 167°C
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 2.07 · 2.07±0.10(Predicted)
form: Solid
color: Light Beige to Light Brown
BRN: 2372248 · 2372248
InChI: InChI=1S/C7H5NO5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)
InChIKey: KPDBKQKRDJPBRM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(O)=C1[N+]([O-])=O
CAS DataBase Reference: 602 · 602-00-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.