N-Benzylaminodiessigsure

N-Benzylaminodiacetic acid

HCID 77606CAS 3987-53-9

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Grundinformationen

Standard-SMILES: O=C(O)CN(CC(=O)O)Cc1ccccc1
InChIKey: SZQUPQVVCLFZLC-UHFFFAOYSA-N
Summenformel: C11H13NO4
Durchschnittliche Molmasse: 223,22 g/mol
Monoisotopische Masse: 223,0844579

Namen und Bezeichner

Bevorzugter Name: N-Benzylaminodiacetic acid
IUPAC: 2-[benzyl(carboxymethyl)amino]acetic acid
Lokaler Name: N-Benzylaminodiessigsure
Englischer Name: N-BENZYLIMINODIACETIC ACID
Summenformel: C11H13NO4
Molmasse: 223.23

Namen und Synonyme

N-Benzylaminodiacetic acidEINECS 223-631-5DTXSID60192915NSC 1003RefChem:829227DTXCID00115406223-631-5N-Benzyliminodiacetic acid3987-53-92,2'-(benzylazanediyl)diacetic acid2-[benzyl(carboxymethyl)amino]acetic acid2,2'-(benzylimino)diacetic acid

Weitere Namen anzeigen

2-[carboxymethyl(phenylmethyl)amino]ethanoic acidBADA【Dotite】2,2'-(Benzylazanediyl)LABOTEST-BB LT00452559Benzyliminodiaceticacidn-benzyliminodiaceticacidt(Benzylimino)bisacetic acid

MFCD00004285NSC1003NSC-1003STK226929EN300-130954N-BENZYLIMINODIACETICACID2-[(carboxymethyl)benzylamino]acetic acidbenzyliminodiacetic acid

Datenbank-Bezeichner

CAS: 3987-53-9
PubChem CID: 77606
DTXSID: DTXSID60192915
EC Number: 223-631-5
Nikkaji: J8.286D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,3
Polarare Oberfläche (TPSA): 77,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 16
Formalladung: 0
Komplexität: 232

Physikochemische Eigenschaften

Schmelzpunkt: 200 · 200-202 °C (dec.)(lit.)
Siedepunkt: 420.9 · 420.9±35.0 °C(Predicted)
Dichte: 1.326 · 1.326±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: very faint turbidity in hot Water
Aggregatzustand: powder to crystal
pka: 1.77 · 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 · 3987-53-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (40%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute 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 exposure; Respiratory 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.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24572

Hazard Classes and CategoriesAcute Tox. 4 (42.9%)；Acute Tox. 4 (42.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (42.9%)；STOT SE 3 (55.7%)