3-Methoxysalicylic acid (HCID 70140)

Namen und Bezeichner

Bevorzugter Name: 3-Methoxysalicylic acid
IUPAC: 2-hydroxy-3-methoxybenzoic acid
Lokaler Name: 3-Methoxysalicylsure
Englischer Name: 3-Methoxysalicylic acid
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

3-Methoxysalicylic acid2-Hydroxy-3-methoxybenzoic acid877-22-5o-Vanillic acidm-Anisic acid, 2-hydroxy-3J31Y0E2IMNSC-134533NSC-408167CHEBI:68496DTXSID20236566RefChem:94666DTXCID50159057

Weitere Namen anzeigen

ortho-vanillic acid3-MethoxysaL2-VANILLIC ACIDRARECHEM AL BE 0033acideorthovanillique3-Methoxysalicylic a2-hydroxy-m-anisicaci3-methoxysalicylicaci

212-888-9Benzoic acid, 2-hydroxy-3-methoxy-Acide orthovanillique3-Hydroxy-m-anisic acidMFCD000024452-hydroxy-3-methoxy-benzoic acid2-Hydroxy-3-Methoxy Benzoic AcidWLN: QVR BQ CO1

Datenbank-Bezeichner

CAS: 877-22-5
PubChem CID: 70140
DTXSID: DTXSID20236566
ChEMBL: CHEMBL450441
ChEBI: CHEBI:68496
UNII: 3J31Y0E2IM
EC Number: 212-888-9
Nikkaji: J55.236D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 168

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 147 · 147-150 °C(lit.)
Siedepunkt: 217.07 °C · 217.07°C (rough estimate)
Dichte: 1.1816 · 1.1816 (rough estimate)
Brechungsindex: 1.4611 · 1.4611 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 2.85 · 2.85±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Off-White to Beige
BRN: 2209642 · 2209642
InChI: 1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: AUZQQIPZESHNMG-UHFFFAOYSA-N
SMILES: COc1cccc(C(O)=O)c1O
LogP: 1.94 · 1.940
CAS Datenbank: 877 · 877-22-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.；There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-

Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；STOT SE 3 (93.6%)

Regulatorische Informationen

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-

Sicherheitsdaten

wgk: 3
hs_code: 29189900
RTECS-Nr.: BZ4840000
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendeno-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 3-methoxysalicylic acid is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.