4-Iodo-3-nitrobenzoic acid

HCID 11208598CAS 35674-27-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc(I)c([N+](=O)[O-])c1
InChIKey: DNMTZLCNLAIKQC-UHFFFAOYSA-N
Molecular formula: C7H4INO4
Average molar mass: 293.02 g/mol
Monoisotopic mass: 292.91850561

Names & identifiers

Preferred name: 4-Iodo-3-nitrobenzoic acid
IUPAC: 4-iodo-3-nitrobenzoic acid
English name: 4-Iodo-3-nitrobenzoic acid
Molecular formula: C7H4INO4
Molecular weight: 293.02

Names & synonyms

4-iodo-3-nitrobenzoic acid35674-27-2DTXSID70458857RefChem:293538DTXCID60409676670-347-63-Nitro-4-iodobenzoic acid4-Iodo-3-nitrobenzoicacidMFCD00502399Benzoic acid, 4-iodo-3-nitro-SCHEMBL1766442AKOS009462959

Show more names

4-iodo-3-nitrobenzoicaci4-Iodo-3-nitrobenzoic acid ,98%

AC-24894DS-15299SY030127EN300-66543Z4248002004-iodo-3-nitro-benzoic AcidA6228SCHEMBL30995722

Database identifiers

CAS: 35674-27-2
PubChem CID: 11208598
DTXSID: DTXSID70458857
EC Number: 670-347-6
Nikkaji: J2.238.289F

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 208 · 208-211°C
Boiling point: 390.2 · 390.2±37.0 °C(Predicted)
Density: 2.156 · 2.156±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder to crystal
pka: 3.32 · 3.32±0.10(Predicted)
color: Light orange to Yellow to Green
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
InChI: InChI=1S/C7H4INO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey: DNMTZLCNLAIKQC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(I)C([N+]([O-])=O)=C1
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: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.