CAS 6937-34-4 3-Iodophthalic acid (HCID 238231)

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Basic information

CAS: 6937-34-4
Standard SMILES: O=C(O)c1cccc(I)c1C(=O)O
InChIKey: HNPVERUJGFNNRV-UHFFFAOYSA-N
Molecular formula: C8H5IO4
Average molar mass: 292.03 g/mol
Monoisotopic mass: 291.92325664

Names & identifiers

Preferred name: 3-Iodophthalic acid
IUPAC: 3-iodophthalic acid
English name: 3-Iodophthalic acid
Molecular formula: C8H5IO4
Molecular weight: 292.03

Names & synonyms

3-iodophthalic acidDTXSID10285629RefChem:502773DTXCID40236780829-018-46937-34-43-Iodobenzene-1,2-dicarboxylic acidMFCD002755681,2-Benzenedicarboxylic acid, 3-iodo-3-IODO-PHTHALIC ACIDC8H5IO43-IODOPHTHALICACID

Show more names

NSC 425183-iodobenzenedicarboxylic acid3-Iodo-1,2-benzenedicarboxylic acid

NSC425183-Iodophthaltc acid3-Lodophthalic acidMaybridge1_0089943-Iodophthalic acid 95%MixCom3_000193SCHEMBL3034481SCHEMBL29549363

Database identifiers

CAS: 6937-34-4
PubChem CID: 238231
DTXSID: DTXSID10285629
EC Number: 829-018-4
Nikkaji: J1.566.741I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 200 · 200-204 °C
Boiling point: 426.3 · 426.3±40.0 °C(Predicted)
Density: 2.138 · 2.138±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 1.91 · 1.91±0.10(Predicted)
Appearance: Off-white to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2917399590 · 2917399590

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.