2-Iodoisophthalic Acid

HCID 320100

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Basic information

CAS: 2902-65-0
Standard SMILES: O=C(O)c1cccc(C(=O)O)c1I
InChIKey: PBIDRTDEJPAXHY-UHFFFAOYSA-N
Molecular formula: C8H5IO4
Average molar mass: 292.03 g/mol
Monoisotopic mass: 291.92325664

Names & identifiers

Preferred name: 2-Iodoisophthalic Acid
IUPAC: 2-iodobenzene-1,3-dicarboxylic acid
English name: 2-iodobenzene-1,3-dicarboxylic acid
Molecular formula: C8H5IO4
Molecular weight: 292.03

Names & synonyms

2-Iodoisophthalic acidDTXSID70313119RefChem:473786DTXCID20264243805-858-72902-65-02-iodobenzene-1,3-dicarboxylic acid2-iodo-Isophthalic acidIsophthalic acid, 2-iodo-2-IodoisophthalicAcid1,3-Benzenedicarboxylic acid, 2-iodo-1,3-Benzenedicarboxylic acid, iodo-

Show more names

NSC 2662802-IodoisophthalicAcid>2,6-dicarboxyiodobenzene2-Iodoisophthalic acid, 97+%2-iodometabenzenedimacetic acid2-iodobenzene-1,3-dicarboxylicaci2-Iodo-1,3-benzenedicarboxylic acid

MFCD00156976NSC266280NSC-266280AKOS025402720AS-63192CS-0008234I08832-Iodoisophthalic acid, 90.0-110.0 wt. % (T)

Database identifiers

CAS: 2902-65-0
PubChem CID: 320100
DTXSID: DTXSID70313119
UNII: XK9A4W6PD8
EC Number: 805-858-7
Nikkaji: J2.350.975J

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: 206

Physicochemical properties

Melting point: 243 to · 243.0 to 246.0 °C
Boiling point: 431.4 · 431.4±40.0 °C(Predicted)
Density: 2.138 · 2.138±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder to crystal
pka: 2.19 · 2.19±0.10(Predicted)
color: White to Light yellow
BRN: 1959377 · 1959377
InChI: 1S/C8H5IO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: PBIDRTDEJPAXHY-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(C(O)=O)c1I
CAS DataBase Reference: 2902 · 2902-65-0
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
WGK Germany: 3 · 3
HS Code: 2917.39 · 2917.39.7000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2917.39.7000
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313