4-Amino-3-iodobenzoic Acid

HCID 16461CAS 2122-63-6

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc(C(=O)O)cc1I
InChIKey: FPLDDZRJTOXFCB-UHFFFAOYSA-N
Molecular formula: C7H6INO2
Average molar mass: 263.03 g/mol
Monoisotopic mass: 262.94432643

Names & identifiers

Preferred name: 4-Amino-3-iodobenzoic Acid
IUPAC: 4-amino-3-iodobenzoic acid
English name: 4-Amino-3-iodobenzoic acid
Molecular formula: C7H6INO2
Molecular weight: 263.03

Names & synonyms

4-Amino-3-iodobenzoic acidBENZOIC ACID, 4-AMINO-3-IODO-NSC 85381BRN 2207867DTXSID101754503-14-00-01160 (Beilstein Handbook Reference)RefChem:97748DTXCID1097941630-295-72122-63-64-Amino-3-iodobenzoicacidMFCD01660550

Show more names

RARECHEM AL BO 14984-amino-3-iodo benzoic4-Carboxy-2-iodoaniline4-amino-3-iodo-benzoicaci4-azanyl-3-iodo-benzoic acid4-Amino-3-iodobenzoicacid,98%

NSC85381SCHEMBL4801156NSC-85381AKOS005257278EN300-181465AM84003FT-0600183WLN: ZR BI DVQ

Database identifiers

CAS: 2122-63-6
PubChem CID: 16461
DTXSID: DTXSID10175450
ChEMBL: CHEMBL3278366
EC Number: 630-295-7
Nikkaji: J41.212K

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 206 to · 206.0 to 210.0 °C
Boiling point: 390.7 · 390.7±37.0 °C(Predicted)
Density: 2.082 · 2.082±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 4.51 · 4.51±0.10(Predicted)
form: powder
color: Pale brown
Water Solubility: Soluble in water(50 g/L) (25°C).
Sensitive: Light Sensitive
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
Hazard Codes: Xi
RTECS: 2802500 · DG2802500
Hazard Note: Irritant
HS Code: 2922290090 · 2922290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

rtecs: DG2802500
hs_code: 2922290090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesResin-bound 3-[2-(acetylamino)ethyl]-2- iodo-1H-indole-5-carboxamide was generated starting from Polystyrene- Rink resin and 4-amino-3-iodobenzoic acid.