CAS 619-58-9 4-Iodobenzoic acid (HCID 12085)

Names & identifiers

Preferred name: 4-Iodobenzoic acid
IUPAC: 4-iodobenzoic acid
English name: 4-Iodobenzoic acid
Molecular formula: C7H5IO2
Molecular weight: 248.02

Names & synonyms

4-IODOBENZOIC ACID619-58-9Benzoic acid, 4-iodo-Benzoic acid, p-iodo-p-Iodobenzenecarboxylic acidIPO4LYQ1ENNSC-3773DTXSID20862304NSC-176127para-iodobenzoateRefChem:994574-iodobenzoic acid, 125I-

Show more names

4-IODOANILINE4-Iodobenzoic4-Iodbenzoesurep-iodo-benzoicaci4-iodo-benzoicaciRARECHEM AL BO 0467Theiodo benzoic acid

DTXCID20198473210-603-2p-Iodobenzoic acid4-Iodobenzoicacid4-JodbenzoesaeureMFCD000025334-Iodo-benzoic acidNSC 3773

Database identifiers

CAS: 619-58-9
PubChem CID: 12085
DTXSID: DTXSID20862304
ChEMBL: CHEMBL101265
UNII: IPO4LYQ1EN
EC Number: 210-603-2
Nikkaji: J43.522H

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 128

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesCrystal structure

Vapor Pressure0.000198 [mmHg]

Physical DescriptionWhite to off-white powder; [Acros Organics MSDS]

Physicochemical properties

Melting point: 270 · 270-273 °C(lit.)
Boiling point: 318.5 · 318.5±25.0 °C(Predicted)
Density: 2 · 2,184 g/cm3
Flash point: 110 ℃ · >110℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 0.04 g/l · 0.04g/l
form: Powder
pka: 4 · 4.00(at 25℃)
color: White to off-white
Water Solubility: 0.04 g/L · 0.04 g/L (25 ºC)
Sensitive: Light Sensitive
BRN: 1860232 · 1860232
InChI: 1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey: GHICCUXQJBDNRN-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(I)cc1
CAS DataBase Reference: 619 · 619-58-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 4 LYQ1EN · IPO4LYQ1EN
NIST Chemistry Reference: 4 · Benzoic acid, 4-iodo-(619-58-9)
EPA Substance Registry System: 4 · Benzoic acid, 4-iodo- (619-58-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 2976000 · DH2976000
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: IRRITANT, LIGHT SENSITIVE
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzoic acid, 4-iodo-

Benzoic acid, 4-iodo-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntravenous LD50 (mouse) = 2,500 mg/kg; [RTECS] An irritant; [Acros Organics MSDS] See p-Chlorobenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: DH2976000
hs_code: 29163900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: IRRITANT, LIGHT SENSITIVE
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Pharmacology

Metabolism/Metabolites4-Iodobenzoic acid has known human metabolites that include 4-Iodobenzoyl glyucuronide.

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-iodo-: ACTIVE

Applications · 2 items

Usessuzuki reaction

Uses4-Iodobenzoic acid was used in the synthesis of [hydroxy(4-carboxyphenyl)iodonium]ion in situ that helps in the cleavage of a variety of alkenes. It is is used as anti-infective, contraceptive agent and x-ray contrast medium for diagnostic radiology.