1-Iodoisoquinoline
Basic information
- CAS
19658-77-6- Standard SMILES
Ic1nccc2ccccc12- InChIKey
FDDBUIWRNBGXHB-UHFFFAOYSA-N- Molecular formula
- C9H6IN
- Average molar mass
- 255.05 g/mol
- Monoisotopic mass
- 254.9545
Names & identifiers
- Preferred name
- 1-Iodoisoquinoline
- IUPAC
- 1-iodoisoquinoline
- English name
- 1-Iodoisoquinoline
- Molecular formula
- C9H6IN
- Molecular weight
- 255.06
Names & synonyms
1-iodoisoquinoline19658-77-6isoquinoline, 1-iodo-DTXSID80348831RefChem:76099DTXCID10299903678-582-6InChI=1/C9H6IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6MFCD00234494iodoisoquinoline1-Iodoisoquinoline, 97%SCHEMBL271827
Show more names
1-Iodoisoquinoline>1-Iodoisoquinoline - [K9900]
AKOS022172092AB05244AS-37922I0750AC-907/25004875isoquinoline,AMY25848FT-0730478
Database identifiers
- CAS
19658-77-6- PubChem CID
- 640964
- DTXSID
DTXSID80348831- EC Number
- 678-582-6
- Nikkaji
- J1.106.346B
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
- 72 · 72-76℃
- Boiling point
- 336.8 · 336.8±15.0 °C(Predicted)
- Density
- 1.837 · 1.837±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 2.27 · 2.27±0.30(Predicted)
- color
- Light yellow to Yellow to Green
- InChI
- 1S/C9H6IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
- InChIKey
- FDDBUIWRNBGXHB-UHFFFAOYSA-N
- SMILES
- Ic1nccc2ccccc12
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
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
Danger
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2933.49.7000
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
2 records
Compound notes
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