Basic information
- CAS
35453-19-1- Standard SMILES
Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I- InChIKey
JEZJSNULLBSYHV-UHFFFAOYSA-N- Molecular formula
- C8H4I3NO4
- Average molar mass
- 558.83 g/mol
- Monoisotopic mass
- 558.72745161
Overview
structure in first source
Names & identifiers
- Preferred name
- 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid
- IUPAC
- 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
- English name
- 5-Amino-2,4,6-triiodoisophthalic acid
- Molecular formula
- C8H4I3NO4
- Molecular weight
- 558.84
Names & synonyms
5-Amino-2,4,6-triiodoisophthalic acid35453-19-15-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid1,3-Benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-A17G990RT0Isophthalic acid, 5-amino-2,4,6-triiodo-DTXSID10188969RefChem:532085DTXCID20111460252-575-45-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acidIohexol EP Impurity K
Show more names
5-AMino-2ATIPAIohexol Impurity 8Iohexol Impurity K5-Amino-2,4,6-triiod5-Amino-2,4,6-triiodoAminoiodoisophthalicacid6-triiodoisophthalic acid5-Amino-2,4,6-triiodoisophthaL
MFCD00190167C8H4I3NO45-AMINO-2,4,6-IODOISOPHTHALIC ACIDUNII-A17G990RT0EINECS 252-575-45-Amino-2,4,6-triiodoisophthalicacidEC 252-575-41,3-Benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-; Isophthalic acid, 5-amino-2,4,6-triiodo- (6CI); 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid; 2,4,6-Triiodo-5-aminoisophthalic acid; 5-Amino-2,4,6-triiodoisophthalic acid; 5-Amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 286
Physicochemical properties
- Melting point
- 265 · 265-270 °C (lit.)
- Boiling point
- 539.4 · 539.4±50.0 °C(Predicted)
- Density
- 3.053 · 3.053±0.06 g/cm3(Predicted)
- vapor pressure
- 10 hPa · 10hPa at 20℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol
- pka
- 0.83 · 0.83±0.10(Predicted)
- color
- Beige
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
- InChIKey
- JEZJSNULLBSYHV-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=C(I)C(N)=C(I)C(C(O)=O)=C1I
- CAS DataBase Reference
- 35453 · 35453-19-1(CAS DataBase Reference)
- FDA UNII
- 17 G990RT0 · A17G990RT0
- UNSPSC Code
- 12352106 · 12352106
Safety & regulation
GHS classification
GHS Classification
Danger
H317 (59.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 17-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/5239
Hazard Classes and CategoriesSkin Sens. 1 (59.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29224995
- risk_code
- 42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H334-H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P261-P280-P342+P311-P280g-P284-P304+P340-P342+P311a-P501a-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses5-Amino-2,4,6-triiodoisophthalic Acid (Iohexol EP Impurity K) is an intermediate for nonionic iodinated X-ray contrast agents.
UsesIntermediate for nonionic iodinated X-ray contrast agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司
Related reactions
16 records
Compound notes
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