7-Methoxyisoquinoline

HCID 594375

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Basic information

CAS: 39989-39-4
Standard SMILES: COc1ccc2ccncc2c1
InChIKey: PNNUXNXZDJVGSB-UHFFFAOYSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Names & identifiers

Preferred name: 7-Methoxyisoquinoline
IUPAC: 7-methoxyisoquinoline
English name: 7-Methoxy-isoquinoline
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

7-Methoxyisoquinoline39989-39-4Isoquinoline, 7-methoxy-DTXSID30344085RefChem:106314DTXCID90295160640-558-8PNNUXNXZDJVGSB-UHFFFAOYSA-N7-Methoxy-isoquinolineMFCD090307477-Isoquinolinyl methyl etherSCHEMBL127857

Show more names

7-Methoxyisoquinoline 96%7-Methoxy-2-azanaphthalene7-Methoxyisoquinoline - [M9820]7-METHOXY-ISOQUINOLINE ISO 9001：2015 REACH

7-Isoquinolinyl methyl ether #AKOS006229955PS-6083AMY1787BCP16502SCHEMBL533180SCHEMBL577915SCHEMBL5658321

Database identifiers

CAS: 39989-39-4
PubChem CID: 594375
DTXSID: DTXSID30344085
EC Number: 640-558-8
Nikkaji: J708.181B

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 22.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 49 °C · 49°C
Boiling point: 284.68 °C · 284.68°C (rough estimate)
Density: 1.1202 · 1.1202 (rough estimate)
refractive index: 1.607 · 1.6070 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 5.54 · 5.54±0.10(Predicted)
Appearance: Off-white to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
Hazard Note: Irritant
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.