N-Benzylaminodiessigsure

2-[carboxymethyl(phenylmethyl)amino]ethanoic acid · NSC 1003 · BADA【Dotite】 · 2,2'-(Benzylazanediyl) · LABOTEST-BB LT00452559 · Benzyliminodiaceticacid · n-benzyliminodiaceticacidt · N-benzylaminodiacetic acid

https://huagongshe.com/de/chemical/77606

Molekülstruktur von N-Benzylaminodiessigsure

Identifikatoren & physikalische Daten

CAS No.	3987-53-9
Summenformel	C11H13NO4
Durchschnittliche Molmasse	223,22 g/mol
Monoisotopische Masse	223,0844579 g/mol
SMILES	O=C(O)CN(CC(=O)O)Cc1ccccc1
InChIKey	SZQUPQVVCLFZLC-UHFFFAOYSA-N
PubChem CID	77606
EC No.	223-631-5
DTXSID	DTXSID60192915
Lokaler Name	N-Benzylaminodiessigsure

Chemische & physikalische Eigenschaften

XLogP	-1,3
Polarare Oberfläche (TPSA)	77,8
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	6
Schwere Atome	16
Formalladung	0
Komplexität	232
Schmelzpunkt	200-202 °C (dec.)(lit.)
Siedepunkt	420.9±35.0 °C(Predicted)
Dichte	1.326±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	very faint turbidity in hot Water
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	1.77±0.10(Predicted)
Farbe	White to Almost white
InChI	1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
InChIKey	SZQUPQVVCLFZLC-UHFFFAOYSA-N
SMILES	OC(=O)CN(CC(O)=O)Cc1ccccc1
CAS Datenbank	3987-53-9(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302+H312+H332 (40%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (42.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (42.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (55.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 70 reports by companies from 5 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.
Regulatorische Informationen	Status: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24572
Hazard Classes and Categories	Acute Tox. 4 (42.9%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (55.7%)
Wassergefährdungsklasse (WGK)	3
Zollcode	2922.49.8000
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26