3-Methoxy-2-MethylBenzoic Acid
Grundinformationen
- CAS
55289-06-0- Standard-SMILES
COc1cccc(C(=O)O)c1C- InChIKey
JPCISVSOTKMFPG-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Namen und Bezeichner
- Bevorzugter Name
- 3-Methoxy-2-MethylBenzoic Acid
- IUPAC
- 3-methoxy-2-methylbenzoic acid
- Englischer Name
- 3-Methoxy-2-methylbenzoic acid
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
3-methoxy-2-methylbenzoic acid55289-06-0DTXSID00427374RefChem:280357DTXCID70378208676-588-33-Methoxy-o-toluic Acid3-methoxy-2-methyl-benzoic AcidBenzoic acid, 3-methoxy-2-methyl-MFCD020940392-Methyl-m-anisic AcidSCHEMBL311839
Weitere Namen anzeigen
2-Methyl-m-anisicacidMethoxy-2-Methylbenzoic3-Methoxy-2-methylbenzoicaci2-Methyl-3-Methoxy Benzoic Acid3-Methoxy-2-methylbenzoicAcid>Benzoic acid, 3-methoxy-2-methyl-13C6]-3-Methoxy-2-methylbenzoic acid[U-Ring-13C6]-3-Methoxy-2-methylbenzoic acid
2-methyl-3-methoxyl-benzoic acidAKOS005259940AC-3996SY020989EN300-2998863-Methoxy-2-methylbenzoicacid2-METHYL-3-METHOXYBENZOIC ACIDBCP19993
Datenbank-Bezeichner
- CAS
55289-06-0- PubChem CID
- 7021483
- DTXSID
DTXSID00427374- EC Number
- 676-588-3
- Nikkaji
- J623.098I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 167
Experimentelle und physikochemische Eigenschaften
Physical DescriptionLarge Crystals
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 to · 147.0 to 151.0 °C
- Siedepunkt
- 138 °C · 138 °C(Press: 16 Torr)
- Dichte
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 3.83 · 3.83±0.10(Predicted)
- Farbe
- White to Yellow to Orange
- Wasserlöslichkeit
- Soluble in methanol. Insoluble in water.
- BRN
- 510395 · 510395
- InChI
- InChI=1S/C9H10O3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3,(H,10,11)
- InChIKey
- JPCISVSOTKMFPG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(OC)=C1C
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (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 5 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Benzoic acid, 3-methoxy-2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 3-methoxy-2-methyl- 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Sicherheitsdaten
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2916399090
- risk_code
- 36/37/38
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 423,387 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesIntermediate
General Manufacturing Information
Not Known or Reasonably Ascertainable
Benzoic acid, 3-methoxy-2-methyl-: ACTIVE
Anwendungen
Verwenden3-Methoxy-2-methylbenzoic acid is used as a Corey-Bakshi-Shibata oxazaborolidine catalyst for asymmetric reduction and asymmetric synthesis. It is used in the asymmetric reduction of prochiral ketones. Other applications include the enantioselective synthesis of α-hydroxy acids, α-amino acids, C2 symmetrical ferrocenyl diols and propargyl alcohols. It is also used in desymmetrizing reduction leading to (S)-4-hydroxycyclohexenone.
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