CAS 3987-53-9 N-Benzylaminodiacetic acid (HCID 77606)

Names & identifiers

Preferred name: N-Benzylaminodiacetic acid
IUPAC: 2-[benzyl(carboxymethyl)amino]acetic acid
English name: N-BENZYLIMINODIACETIC ACID
Molecular formula: C11H13NO4
Molecular weight: 223.23

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 200 · 200-202 °C (dec.)(lit.)
Boiling point: 420.9 · 420.9±35.0 °C(Predicted)
Density: 1.326 · 1.326±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Water Solubility: very faint turbidity in hot Water
form: powder to crystal
pka: 1.77 · 1.77±0.10(Predicted)
color: 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 DataBase Reference: 3987 · 3987-53-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HS Code: 2922.49 · 2922.49.8000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Regulatory information

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

Safety data

wgk: 3
hs_code: 2922.49.8000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338