HuagongsheHuagongshe Chemistry Print Report · For research reference only
Isoquinoline-1-carboxylic acid
TRIMETHOXYBORANE · 1-ISOQUINOLINECARBOXYLIC ACID · rimethoxyboron · METHYL BORATE-11B · Isoquinaldic acid. · BORON TRIMETHOXIDE · RARECHEM AL BO 1345 · 1-Carboxyisoquinoline
Identifiers & Physical Properties
| CAS No. | 486-73-7 |
|---|---|
| Molecular formula | C10H7NO2 |
| Average molar mass | 173.17 g/mol |
| Monoisotopic mass | 173.04767846 g/mol |
| SMILES | O=C(O)c1nccc2ccccc12 |
| InChIKey | XAAKCCMYRKZRAK-UHFFFAOYSA-N |
| PubChem CID | 68092 |
| ChEMBL | CHEMBL1650606 |
| EC No. | 207-639-6 |
| DTXSID | DTXSID60197566 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 50.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 205 |
| LogP (partition coefficient) | -0.53 |
| Melting point | 164 °C (dec.)(lit.) |
| Boiling point | 68-69 °C(lit.) |
| Density | 0.932 g/mL at 20 °C(lit.) |
| Vapor density | 3.59 (vs air) |
| Refractive index | n20/D 1.358(lit.) |
| Flash point | 8 °F |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Soluble in water |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 1.09±0.10(Predicted) |
| Color | Light orange to Yellow to Green |
| Merck | 13,9784 |
| BRN | 129177 |
| InChI | 1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) |
| InChIKey | XAAKCCMYRKZRAK-UHFFFAOYSA-N |
| SMILES | OC(=O)c1nccc2ccccc12 |
| CAS DataBase Reference | 486-73-7(CAS DataBase Reference) |
| FDA UNII | B8AHM99SW2 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xn,Xi,T,F |
| Risk statements (R) | 11-21-23/25-36/37/38-39/23/24/25-23/24/25-10 |
| Safety statements (S) | 22-24/25-45-36/37/39-27-16-36-26-36/37-25-23 |
| UN transport number | UN 2416 3/PG 2 |
| Water hazard class (WGK) | 3 |
| RTECS number | ED5600000 |
| F | 21 |
| Hazard class | IRRITANT |
| Customs code | 29334990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 21 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| RTECS number | ED5600000 |
| UN transport number | UN 2416 3/PG 2 |
| Customs code | 29334990 |
| Risk statements (R) | 11-21-23/25-36/37/38-39/23/24/25-23/24/25-10 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi,T,F |
| Safety statements (S) | 22-24/25-45-36/37/39-27-16-36-26-36/37-25-23 |
| Hazard class | IRRITANT |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
Isoquinoline-1-carboxylic acid was used in the preparation of 4-cyano-3-ethoxy-1-hydroxy-5,6,7,8-tetrahydroisoquinoline.