4-Iodoisoquinoline
Basic information
- CAS
55270-33-2- Standard SMILES
Ic1cncc2ccccc12- InChIKey
LRPCCFSUFGFVBO-UHFFFAOYSA-N- Molecular formula
- C9H6IN
- Average molar mass
- 255.05 g/mol
- Monoisotopic mass
- 254.9545
Names & identifiers
- Preferred name
- 4-Iodoisoquinoline
- IUPAC
- 4-iodoisoquinoline
- English name
- 4-Iodoisoquinoline
- Molecular formula
- C9H6IN
- Molecular weight
- 255.06
Names & synonyms
4-iodoisoquinoline55270-33-2isoquinoline, 4-iodo-DTXSID00348838RefChem:293575DTXCID80299910InChI=1/C9H6IN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6MFCD00234496SCHEMBL6109844AKOS015853744CS-W005366AS-18415
Show more names
4-IODOISOQUINOLINE ISO 9001：2015 REACH
SY112589EN300-646046AC-907/25004877Isoquinoline,4-iodo-AMY16081BCP200254-iodo-isoquinolineFT-0649996
Database identifiers
- CAS
55270-33-2- PubChem CID
- 640975
- DTXSID
DTXSID00348838- Nikkaji
- J2.098.414G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 93 · 93-94 °C
- Boiling point
- 336.8 · 336.8±15.0 °C(Predicted)
- Density
- 1.837 · 1.837
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 3.49 · 3.49±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C9H6IN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
- InChIKey
- LRPCCFSUFGFVBO-UHFFFAOYSA-N
- SMILES
- C1C2=C(C=CC=C2)C(I)=CN=1
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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