Basic information
- CAS
21323-99-9- Standard SMILES
COC(=O)c1cc(I)c(C)c([N+](=O)[O-])c1- InChIKey
NSIQIHFMBPIMJT-UHFFFAOYSA-N- Molecular formula
- C9H8INO4
- Average molar mass
- 321.07 g/mol
- Monoisotopic mass
- 320.94980574
Names & identifiers
- Preferred name
- Methyl 3-iodo-4-methyl-5-nitrobenzoate
- IUPAC
- methyl 3-iodo-4-methyl-5-nitrobenzoate
- English name
- 3-Iodo-4-methyl-5-nitromethyl benzoate
- Molecular formula
- C9H8INO4
- Molecular weight
- 321.07
Names & synonyms
methyl 3-iodo-4-methyl-5-nitrobenzoate21323-99-93-Iodo-4-methyl-5-nitromethyl benzoateSCHEMBL2720263DTXSID10646175NSIQIHFMBPIMJT-UHFFFAOYSA-NMFCD07781360AKOS017559517H688003-iodo-4-methyl-5-nitro-benzoic acid methyl esterBenzoic acid, 3-iodo-4-methyl-5-nitro-, methyl ester
Database identifiers
- CAS
21323-99-9- PubChem CID
- 24728110
- DTXSID
DTXSID10646175
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
苏州施亚生物科技有限公司17715136450 · [email protected]
南京凯姆铂医药科技有限公司025-66162170
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
湖北省善乐兴生物科技有限公司18321145570 · [email protected]
江苏艾康生物医药研发有限公司17714375163 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
6 records
Compound notes
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