Basic information
- CAS
5398-27-6- Standard SMILES
Nc1c(I)cc([N+](=O)[O-])cc1I- InChIKey
YPVYMWQYENWFAT-UHFFFAOYSA-N- Molecular formula
- C6H4I2N2O2
- Average molar mass
- 389.92 g/mol
- Monoisotopic mass
- 389.83622
Names & identifiers
- Preferred name
- 2,6-Diiodo-4-nitroaniline
- IUPAC
- 2,6-diiodo-4-nitroaniline
- English name
- 2,6-Diiodo-4-nitroaniline
- Molecular formula
- C6H4I2N2O2
- Molecular weight
- 389.92
Names & synonyms
2,6-Diiodo-4-nitroanilineEINECS 226-429-5DTXSID00202284NSC 4606RefChem:445590DTXCID00124775226-429-55398-27-6MFCD00007683Benzenamine, 2,6-diiodo-4-nitro-2.6-Diiodo-4-nitroaniline2,6-Diiodo-4-nitroaniliine
Show more names
RMA-882TIMTEC-BB SBB0075372,6-Diiodo-4-nitroan2,6-diodo-4-nitroaniline2,6-Diiodo-p-nitroaniline2,6-Diiodo-4-nitroaniline>
2,6-diiodo-4-nitro-aniline2,6-diiodo-4-nitrophenylamineNSC-46064-nitro-2,6-diiodoaniline2,6-diiodo-4-nitrobenzenamineNSC4606DX9PV27TQVSCHEMBL222956
Database identifiers
- CAS
5398-27-6- PubChem CID
- 79386
- DTXSID
DTXSID00202284- UNII
- DX9PV27TQV
- EC Number
- 226-429-5
- Nikkaji
- J217.956C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 251 · 251-253 °C (lit.)
- Boiling point
- 430.8 · 430.8±45.0 °C(Predicted)
- Density
- 2.505 · 2.5050 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- -3.43 · -3.43±0.20(Predicted)
- form
- powder to crystal
- color
- Light yellow to Amber to Dark green
- λmax
- 345 nm · 345nm(Diethyl ether)(lit.)
- InChI
- 1S/C6H4I2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
- InChIKey
- YPVYMWQYENWFAT-UHFFFAOYSA-N
- SMILES
- Nc1c(I)cc(cc1I)[N+]([O-])=O
- CAS DataBase Reference
- 5398 · 5398-27-6(CAS DataBase Reference)
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
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 40 reports by companies from 3 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
- 2921.42.9000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- 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
Upstream & downstream products
Upstream raw materials
Suppliers59 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]
南京威诺德医药技术有限公司15189836218 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
12 records
Compound notes
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