3,5-Dimethoxybenzamid

3,5-Dimethoxybenzamide

HCID 72878CAS 17213-58-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COc1cc(OC)cc(C(N)=O)c1
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
Summenformel: C9H11NO3
Durchschnittliche Molmasse: 181,19 g/mol
Monoisotopische Masse: 181,07389321

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethoxybenzamide
IUPAC: 3,5-dimethoxybenzamide
Lokaler Name: 3,5-Dimethoxybenzamid
Englischer Name: 3,5-Dimethoxybenzamide
Summenformel: C9H11NO3
Molmasse: 181.19

Namen und Synonyme

3,5-Dimethoxybenzamide17213-58-0EINECS 241-257-0DTXSID20169209NSC 16615RefChem:486895DTXCID2091700241-257-0MFCD00007987NSC16615Benzamide, 3,5-dimethoxy-Oprea1_549641

Weitere Namen anzeigen

AKOS 3273,5-DiMethoxybenzaMi3,5-Dimethoxybenzamide >3,5-Dimethoxybenzamide,97%3,5-dimethoxybenzamide 98%

SCHEMBL8947963,5-Dimethoxybenzamide, 97%CHEMBL442942SCHEMBL1465390NSC-16615AKOS000278372FD61760SY049424

Datenbank-Bezeichner

CAS: 17213-58-0
PubChem CID: 72878
DTXSID: DTXSID20169209
ChEMBL: CHEMBL442942
EC Number: 241-257-0
Nikkaji: J208.372H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 61,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-148 °C (lit.)
Siedepunkt: 314.29 °C · 314.29°C (rough estimate)
Dichte: 1.2375 · 1.2375 (rough estimate)
Brechungsindex: 1.527 · 1.5270 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystaline
pka: 15.62 · 15.62±0.50(Predicted)
Farbe: White to Light yellow
BRN: 2641361 · 2641361
InChI: 1S/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H2,10,11)
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(c1)C(N)=O
CAS Datenbank: 17213 · 17213-58-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29242990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 24/25-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung3,5-Dimethoxybenzamide can be used as a pharmaceutical synthesis intermediate. It can be prepared by reacting 3,5-dimethoxybenzoic acid as a reaction raw material with thionyl chloride to prepare acyl chloride, and then reacting with ammonia water to prepare