3,5-Diiodosalicylaldehyde

HCID 75829

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2631-77-8
Standard SMILES: O=Cc1cc(I)cc(I)c1O
InChIKey: MYWSBJKVOUZCIA-UHFFFAOYSA-N
Molecular formula: C7H4I2O2
Average molar mass: 373.91 g/mol
Monoisotopic mass: 373.83007

Names & identifiers

Preferred name: 3,5-Diiodosalicylaldehyde
IUPAC: 2-hydroxy-3,5-diiodobenzaldehyde
English name: 3,5-Diiodosalicylaldehyde
Molecular formula: C7H4I2O2
Molecular weight: 373.91

Names & synonyms

3,5-Diiodosalicylaldehyde2631-77-8Benzaldehyde, 2-hydroxy-3,5-diiodo-EINECS 220-117-2DTXSID40180931NSC 83969RefChem:91555DTXCID80103422220-117-2MYWSBJKVOUZCIA-UHFFFAOYSA-N2-Hydroxy-3,5-diiodobenzaldehydeMFCD00003321

Show more names

AKOS BBS-000032653,5-Diodosolicylaldehyde3,5-DIIODODALICYALDEHYDE3,5-Diodosalicylaldehyde3,5-diiodosalicylaldehyd3 5-DIIODOSALICYLALDEHYDE 95%3,5-Diiodo-4-Hydroxybenzaldhyd

3,5-Diiodo-2-hydroxybenzaldehydeWDZ9NS6YPP2-Hydroxy-3,5-diiodo-benzaldehydeNSC-83969NSC83969UNII-WDZ9NS6YPPSalicylaldehyde, 3,5-diiodo-SCHEMBL1527177

Database identifiers

CAS: 2631-77-8
PubChem CID: 75829
DTXSID: DTXSID40180931
ChEMBL: CHEMBL3660331
UNII: WDZ9NS6YPP
EC Number: 220-117-2
Nikkaji: J192.151G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 109 · 109-110 °C (lit.)
Boiling point: 304.6 · 304.6±42.0 °C(Predicted)
Density: 2.602 · 2.602±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder to crystal
pka: 6.12 · 6.12±0.23(Predicted)
color: White to Yellow to Green
Water Solubility: Insoluble in water.
λmax: 360 nm · 360nm(MCH)(lit.)
Sensitive: Air & Light Sensitive
BRN: 1102552 · 1102552
InChI: InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
InChIKey: MYWSBJKVOUZCIA-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(I)=CC(I)=C1O
CAS DataBase Reference: 2631 · 2631-77-8(CAS DataBase Reference)
FDA UNII: 9 NS6YPP · WDZ9NS6YPP
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, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

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 45 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29130000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3,5-Diiodosalicylaldehyde is used to synthesize new Schiff bases, (2,4-diiodo-6-[(2-morpholin-4-yl-ethylimino)-methyl]-phenol and 2,4-diiodo-6-[(3-morpholin-4-yl-propylimino)-methyl]-phenol) and the new tridentate ligand, [(2-hydroxy-3,5-diiodo-benzylidene)-amino]-acetic acid (HDBA), 3-bromo-N-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide monohydrate.

Upstream & downstream products

Upstream raw materials

2-Methylbenzyl alcohol Salicylaldehyde

Downstream products

3,5-diiodo-2-methoxybenzaldehyde

Suppliers98 total

常州市弘裕化工有限公司0519-89996110 13813691203 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Changzhou Carman Chemical Co., Ltd.15061933924

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

2 records

New reaction record

HRID 939477As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1531251As reactantuspto-grants-2001_03

Compound notes

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