CAS 1321-04-6 3,5-Diiodosalicylic acid (HCID 8631)

Overview

RN given refers to parent cpd; structure

Names & identifiers

Preferred name: 3,5-Diiodosalicylic acid
IUPAC: 2-hydroxy-3,5-diiodobenzoic acid
English name: 3,5-Diiodosalicylic acid
Molecular formula: C7H4I2O3
Molecular weight: 389.91

Names & synonyms

3,5-DIIODOSALICYLIC ACID133-91-52-Hydroxy-3,5-diiodobenzoic acidBenzoic acid, 2-hydroxy-3,5-diiodo-DTXSID3059636NSC-63031496OH15B6RefChem:486879DTXCID2034128205-124-03,5-Diiodo-2-hydroxybenzoic acid2-Hydroxy-3,5-diiodobenzoate

Show more names

DISADiosalSanoformCineole-d6RARECHEM AL BE 06565-Diiodosalicylic acid3,5-diiodo-salicylicaciClosantel EP Impurity A

3,5-DiiodosalicylateSalicylic acid, 3,5-diiodo-DIIODOSALICYLIC ACIDMFCD000024442-Hydroxy-3,5-diiodobenzenecarboxylic acid2-HYDROXY-3,5-DIIODO-BENZOIC ACIDBenzoic acid, 3,5-diiodo-2-hydroxy-NSC 6303

Database identifiers

CAS: 1321-04-6、133-91-5
PubChem CID: 8631
DTXSID: DTXSID3059636
ChEMBL: CHEMBL1232243
UNII: 1496OH15B6
EC Number: 205-124-0
Nikkaji: J54.308J

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP4.2

Ionization Efficiency · 6 items

Negative

2.05

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physicochemical properties

Melting point: 220 · 220-230 °C (dec.) (lit.)
Boiling point: 260 °C · 260°C (rough estimate)
Density: 2.4343 · 2.4343 (estimate)
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: -20 °C · -20°C
solubility: 0.192 g/l · 0.192g/l
pka: 2.07 · 2.07±0.14(Predicted)
form: Solid
color: White to Off-White
Water Solubility: 0.02 g/100mL · 0.02 g/100mL (25 ºC)
Sensitive: Light Sensitive
Merck: 14 · 14,3190
BRN: 2615358 · 2615358
InChI: 1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
InChIKey: DHZVWQPHNWDCFS-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(I)cc(I)c1O
LogP: 0.59 at · 0.59 at 37℃
CAS DataBase Reference: 133 · 133-91-5(CAS DataBase Reference)
FDA 21 CFR: 582.8 · 582.80
EWG's Food Scores: 1 · 1
FDA UNII: 1496 OH15B6 · 1496OH15B6
NIST Chemistry Reference: 3 · 3,5-Diiodo-2-hydroxybenzoic acid(133-91-5)
EPA Substance Registry System: 2 · Benzoic acid, 2-hydroxy-3,5-diiodo- (133-91-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 2800000 · VO2800000
F: 8 · 8
TSCA: TSCA listed
HS Code: 29182990 · 29182990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (96.8%): 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 62 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 3,5-diiodosalicylic acid (EC: 205-124-0)

Hazard Classes and CategoriesAcute Tox. 4 (96.8%)

Safety data

F: 8
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: VO2800000
hs_code: 29182990
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-hydroxy-3,5-diiodo-: ACTIVE

Applications

Uses3,5-Diiodosalicylic Acid is an metabolite of Aspirin (A187780), an anti-inflammatory, anti-platelet and cancer-preventive agent. 3,5-Diiodosalicylic Acid was shown to exhibit agonist activity at GPR35, a orphan G protein coupled receptor.