HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
o-Anissure
2-ANISIC ACID · O-METHOXYBENZOIC ACID · 2-methoxybenzoic · 2-methoxy-benzoicaci · o-anisic · NSC 3778 · FEMA 3943 · o-Anissure
Identifikatoren & physikalische Daten
| CAS No. | 579-75-9 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734412 g/mol |
| SMILES | COc1ccccc1C(=O)O |
| InChIKey | ILUJQPXNXACGAN-UHFFFAOYSA-N |
| PubChem CID | 11370 |
| ChEMBL | CHEMBL192311 |
| ChEBI | CHEBI:421840 |
| EC No. | 209-447-8 |
| DTXSID | DTXSID3060376 |
| Lokaler Name | o-Anissure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 144 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.591.62 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Löslichkeit | 5 mg/mL at 30 °Csoluble in boiling water, organic solventsfreely soluble (in ethanol)5g/l4.2g/L(25 ºC) |
| Siedepunkt | 279.00 to 280.00 °C. @ 760.00 mm Hg200 °C200°C |
| Schmelzpunkt | 106 °C98-100 °C(lit.) |
| Physical Description | White odorless powder[Alfa Aesar MSDS]Solidwhite crystalline needles with practically no odour |
| Dichte | 1.2143 (rough estimate) |
| Dampfdruck | 0.002Pa at 25℃ |
| Brechungsindex | 1.4945 (estimate) |
| FEMA | 3943 | 2-METHOXYBENZOIC ACID |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.09±0.10(Predicted) |
| Farbe | White to off-white |
| Geruch | odorless |
| JECFA Number | 881 |
| BRN | 509929 |
| Henry-Konstante | 2.5×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) |
| InChI | 1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) |
| InChIKey | ILUJQPXNXACGAN-UHFFFAOYSA-N |
| SMILES | COc1ccccc1C(O)=O |
| LogP (Verteilungskoeffizient) | 2.046 at 25℃ |
| CAS Datenbank | 579-75-9(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2-methoxy-(579-75-9) |
| EPA chemische Informationen | Benzoic acid, 2-methoxy- (579-75-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.6% (2 of 127) of reports.WarningH315 (98.4%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 127 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-methoxy-Status: No longer Valid Update: 04-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19224Benzoic acid, 2-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | Causes excitement and muscle contraction or spasticity in intravenous and intraperitoneal lethal-dose studies of rats (intravenous LDLo = 2,750 mg/kg)[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] See Benzoic acid. See Anisole. |
| Hazard Classes and Categories | Skin Irrit. 2 (98.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189090 |
| RTECS-Nr. | BZ4385000 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Methoxybenzoic Acid is used in the preparation of benzohydroxamic acids as potent and selective anti-hepatitis C virus (HCV) agents.