2,5-Dimethoxybenzoesure

2,5-Dimethoxybenzoic acid

HCID 76027CAS 2785-98-0

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Grundinformationen

Standard-SMILES: COc1ccc(OC)c(C(=O)O)c1
InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethoxybenzoic acid
IUPAC: 2,5-dimethoxybenzoic acid
Lokaler Name: 2,5-Dimethoxybenzoesure
Englischer Name: 2,5-Dimethoxybenzoic acid
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

2,5-Dimethoxybenzoic acid2785-98-0Benzoic acid, 2,5-dimethoxy-UYB89V8QU7EINECS 220-503-0NSC-44887DTXSID10182164NSC 44887RefChem:82912DTXCID20104655220-503-0InChI=1/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11

Weitere Namen anzeigen

2,5-dimethoxybenzoateRARECHEM AL BO 03252,5-Dimethoxybenzoic2,5-DIMETHHOXYBENZOICACID2,5-DimethoxybenzoicAcid>Benzoic acid, 2,5-dimethoxy-GENTISIC ACID DIMETHYL ETHER2,5-Dimethoxybenzoic acid 98%Pure 2 5-Dimethoxybenzoic Acid

NYJBTJMNTNCTCP-UHFFFAOYSA-N2,5-dimethoxy-benzoic acidMFCD00002436SCHEMBL503802AKOS000112215HY-W001936D1894NSC44887

Datenbank-Bezeichner

CAS: 2785-98-0
PubChem CID: 76027
DTXSID: DTXSID10182164
ChEMBL: CHEMBL3415517
UNII: UYB89V8QU7
EC Number: 220-503-0
Nikkaji: J181.465F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 180

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1431

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-78 °C (lit.)
Siedepunkt: 275.56 °C · 275.56°C (rough estimate)
Dichte: 1.2481 · 1.2481 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.97 · 3.97±0.10(Predicted)
Farbe: White to Almost white
BRN: 2097993 · 2097993
InChI: InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1OC
LogP: 1.281 · 1.281 (est)
CAS Datenbank: 2785 · 2785-98-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzoic acid, 2,5-dimethoxy-(2785-98-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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.；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.