3,4-Dimethoxybenzylamin

(3,4-Dimethoxyphenyl)methanamine · 3,4-DIMETHOXYBENZYLAMINE · VTA · TOBO-005 · AKOS 237-129 · VERATRYLAMINE · AKOS BBS-00006456 · RARECHEM AL BW 0161

Identifikatoren & physikalische Daten

CAS No.	5763-61-1
Summenformel	C9H13NO2
Durchschnittliche Molmasse	167,2 g/mol
Monoisotopische Masse	167,09462866 g/mol
SMILES	COc1ccc(CN)cc1OC
InChIKey	DIVNUTGTTIRPQA-UHFFFAOYSA-N
PubChem CID	79832
EC No.	227-287-7
DTXSID	DTXSID50206292
Lokaler Name	3,4-Dimethoxybenzylamin

XLogP	0,4
Polarare Oberfläche (TPSA)	44,5
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	12
Formalladung	0
Komplexität	130
Schmelzpunkt	262-263 °C(Solv: N,N-dimethylformamide (68-12-2))
Siedepunkt	281-284 °C (lit.)
Dichte	1.109 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.556(lit.)
Flammpunkt	>230 °F
Lagerbedingungen	Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit	Chloroform, Methanol
pKa (Säurekonstante)	9.28±0.10(Predicted)
Aggregatzustand	Liquid
Wichte	1.109
Farbe	Clear light yellow
BRN	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	5763-61-1(CAS DataBase Reference)
NIST chemische Informationen	Veratrylamine(5763-61-1)

GHS-Einstufung	DangerH302 (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.
Hazard Classes and Categories	Acute Tox. 4 (12.5%)Skin Corr. 1B (100%)Eye Dam. 1 (12.5%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	2735
Zollcode	29222990
RTECS-Nr.	YX7355000
R-Sätze (R)	37-34
Gefahrensymbole	Xi,C
hazard_note	Irritant
Sicherheitshinweise (S)	26-36/37/39-45
Gefahrenklasse	8
Verpackungsgruppe	III
Lagerklasse	10 - Combustible liquids

3,4-Dimethoxybenzylamine (cas# 5763-61-1) is a compound useful in organic synthesis.