3-Methyl-5-nitroisoquinoline

HCID 274973

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Basic information

CAS: 18222-17-8
Standard SMILES: Cc1cc2c([N+](=O)[O-])cccc2cn1
InChIKey: ACENGYNMIBHPKD-UHFFFAOYSA-N
Molecular formula: C10H8N2O2
Average molar mass: 188.18 g/mol
Monoisotopic mass: 188.0585775

Names & identifiers

Preferred name: 3-Methyl-5-nitroisoquinoline
IUPAC: 3-methyl-5-nitroisoquinoline
English name: 3-Methyl-5-nitroisoquinoline
Molecular formula: C10H8N2O2
Molecular weight: 188.18

Names & synonyms

3-methyl-5-nitroisoquinoline18222-17-8Isoquinoline, 3-methyl-5-nitro-MFCD111104223-methyl-5-nitro-isoquinolineNSC121332SCHEMBL1348958DTXSID00298187ACENGYNMIBHPKD-UHFFFAOYSA-NAKOS006307434NSC-121332SY144862

Show more names

CS-0130020D94565EN300-115241F321762Z1198313804

Database identifiers

CAS: 18222-17-8
PubChem CID: 274973
DTXSID: DTXSID00298187

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 93 · 93-95 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
Boiling point: 340.6 · 340.6±27.0 °C(Predicted)
Density: 1.298 · 1.298±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.84 · 3.84±0.43(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Warning
Hazard statements: 300 · H300+H310+H330-H361
Precautionary statements: 201 · P201-P202-P260-P262-P264b-P270-P271-P281-P284-P302+P350-P304+P340-P310-P330-P361-P403+P233-P405-P501c

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS06,GHS08
Hazard statements: H300+H310+H330-H361
Precautionary statements: P201-P202-P260-P262-P264b-P270-P271-P281-P284-P302+P350-P304+P340-P310-P330-P361-P403+P233-P405-P501c