2-Iodo-5-nitrobenzoic acid

HCID 3848745CAS 19230-50-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1I
InChIKey: JSSFIFUXHORXJX-UHFFFAOYSA-N
Molecular formula: C7H4INO4
Average molar mass: 293.02 g/mol
Monoisotopic mass: 292.91851

Names & identifiers

Preferred name: 2-Iodo-5-nitrobenzoic acid
IUPAC: 2-iodo-5-nitrobenzoic acid
English name: 2-Iodo-5-nitrobenzoic acid
Molecular formula: C7H4INO4
Molecular weight: 293.02

Names & synonyms

2-Iodo-5-nitrobenzoic acid19230-50-3DTXSID10397276RefChem:87665DTXCID40348135886-519-0Benzoic acid, 2-iodo-5-nitro-2-iodo-5-nitro-benzoic acidMFCD002342565-nitro-2-iodobenzoic acid2-iodo-5-nitro benzoic acidSCHEMBL3550116

Show more names

Benzoic acid,2-iodo-5-nitro-

DS-16219SY040815CS-00411222-Iodo-5-nitrobenzoicacidAC-907/250046102-Iodo-5-nitrobenzoic acid, 97%SBB062750TD1238

Database identifiers

CAS: 19230-50-3
PubChem CID: 3848745
DTXSID: DTXSID10397276
EC Number: 886-519-0
Nikkaji: J2.238.284E

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: 197 · 197-198 °C
Boiling point: 394.2 · 394.2±37.0 °C(Predicted)
Density: 2.156 · 2.156±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.16 · 2.16±0.10(Predicted)
Appearance: White to yellow Solid
InChI: InChI=1S/C7H4INO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: JSSFIFUXHORXJX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1I
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.