3,4-Dimethoxybenzylamin

Veratrylamine

HCID 79832CAS 5763-61-1

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Grundinformationen

Standard-SMILES: COc1ccc(CN)cc1OC
InChIKey: DIVNUTGTTIRPQA-UHFFFAOYSA-N
Summenformel: C9H13NO2
Durchschnittliche Molmasse: 167,2 g/mol
Monoisotopische Masse: 167,09462866

Namen und Bezeichner

Bevorzugter Name: Veratrylamine
IUPAC: (3,4-dimethoxyphenyl)methanamine
Lokaler Name: 3,4-Dimethoxybenzylamin
Englischer Name: Veratrylamine
Summenformel: C9H13NO2
Molmasse: 167.21

Namen und Synonyme

3,4-Dimethoxybenzylamine5763-61-1VeratrylamineBenzenemethanamine, 3,4-dimethoxy-NSC-271740KQA442BL6WDTXSID50206292RefChem:4863083,4-DBADTXCID50128783227-287-7(3,4-Dimethoxyphenyl)methanamine

Weitere Namen anzeigen

VTATOBO-005AKOS 237-129AKOS BBS-00006456RARECHEM AL BW 01613,4-Dimethoxybenzyla3,4-DiMethyloxybenzylaMine

1-(3,4-dimethoxyphenyl)methanamineBenzylamine, 3,4-dimethoxy-3,4-dimethoxybenzenemethanamineMFCD000081163,4-dimethoxy-benzylamine(3,4-dimethoxyphenyl)methylamineDrotaverine Impurity 14EINECS 227-287-7

Datenbank-Bezeichner

CAS: 5763-61-1
PubChem CID: 79832
DTXSID: DTXSID50206292
UNII: KQA442BL6W
EC Number: 227-287-7
Nikkaji: J1.839B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Schmelzpunkt: 262 · 262-263 °C(Solv: N,N-dimethylformamide (68-12-2))
Siedepunkt: 281 · 281-284 °C (lit.)
Dichte: 1.109 g/mL · 1.109 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.556(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: Chloroform, Methanol
pka: 9.28 · 9.28±0.10(Predicted)
Aggregatzustand: Liquid
Wichte: 1.109 · 1.109
Farbe: Clear light yellow
BRN: 511575 · 511575
InChI: 1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3
InChIKey: DIVNUTGTTIRPQA-UHFFFAOYSA-N
SMILES: COc1ccc(CN)cc1OC
CAS Datenbank: 5763 · 5763-61-1(CAS DataBase Reference)
NIST chemische Informationen: Veratrylamine(5763-61-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 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.