HuagongsheHuagongshe Chemistry Print Report · For research reference only
Isoquinoline
ISOQUINOLINE-D7 · D7-isoquinoline · Isoquinolinepropane-D7
Identifiers & Physical Properties
| CAS No. | 17157-12-9 |
|---|---|
| Molecular formula | C9H7N |
| Average molar mass | 129.16 g/mol |
| SMILES | c1ccc2cnccc2c1 |
| InChIKey | AWJUIBRHMBBTKR-UHFFFAOYSA-N |
| ChEMBL | CHEMBL12315 |
| ChEBI | CHEBI:16092 |
| EC No. | 204-341-8 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 12.9 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 111 |
| Chemical classes | Nitrogen Compounds -> QuinolinesWaste-water effluent contaminant |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Angular frequency |
| LogP (partition coefficient) | 2.08 |
| Food additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Density | 1.097-1.103 |
| Flavoring agents | EU Flavoring substances |
| Solubility | 4.52 mg/mL at 25 °CSlightly soluble in waterSoluble (in ethanol)Acetone (Slightly), Ethyl Acetate (Slightly) |
| Boiling point | 242.00 to 243.00 °C. @ 760.00 mm Hg242-243 °C |
| Melting point | 25.5 - 26 °C |
| Refractive index | 1.621-1.627 |
| Physical Description | LiquidLiquid or hygroscopic solid with a pungent odor like anise oil mixed with benzaldehydemp = 26.48 deg C[Merck Index] Light brownmp = 24-28 deg C[Acros Organics MSDS]Colourless liquid, hygroscopic platelets when solidHeavy-sweet balsamic, herbaceous aroma |
| Storage conditions | Amber Vial, -20°C Freezer, Under inert atmosphere |
| Physical state | Solid |
| Color | Yellow to Dark Yellow |
| Stability | Light Sensitive |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1677) of reports.DangerH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1677 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: IsoquinolineCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Isoquinoline is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isoquinoline are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 07-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/5236Isoquinoline: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | A moderate skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] An irritantHighly toxic by skin absorptionHarmful by ingestion[Acros Organics MSDS] See Quinoline. |
| Hazard Classes and Categories | Acute Tox. 4 (> 99.9%)Acute toxicity (Oral) - Category 4 |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | IsoquinolineWaste-water effluent contaminantSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
Applications & Uses
Uses
Isoquinoline-d7 (CAS# 17157-12-9) is a useful isotopically labeled research compound.