Nitrilotriacetic acid - CAS 139-13-9

Catalog:	BB008897
Product Name:	Nitrilotriacetic acid
CAS:	139-13-9
Synonyms:	2-[bis(carboxymethyl)amino]acetic acid

Technical Data

IUPAC Name:	2-[bis(carboxymethyl)amino]acetic acid
Description:	Nitrilotriacetic acid (CAS# 139-13-9) is a chelating agent which forms coordination compounds with metal ions. Nitrilotriacetic acid is used in complexometric titrations and as well as for protein isolation and purification in the His-tag method. This compound is a contaminant of emerging concern (CECs).
Molecular Weight:	191.14
Molecular Formula:	C6H9NO6
Canonical SMILES:	C(C(=O)O)N(CC(=O)O)CC(=O)O
InChI:	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChI Key:	MGFYIUFZLHCRTH-UHFFFAOYSA-N
Boiling Point:	498.2 ℃ at 760 mmHg
Melting Point:	246ºC
Flash Point:	100ºC
Density:	1.61 g/cm³
Solubility:	less than 0.1 mg/mL at 73 °F
Appearance:	Odorless white solid. sinks in and mixes with water.
Storage:	Store at RT.
Decomposition:	When heated to decomposition it emits toxic fumes of /nitrogen oxides
MDL:	MFCD00004287
LogP:	-1.45780
pH:	pH of saturated aqueous solution = 2.3
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.00000001 [mmHg]

GHS Hazard Statement:	H302 (24.09%): Harmful if swallowed [Warning Acute toxicity, oral]; H319 (94.19%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H351 (76.99%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement:	P203, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, and P501
Signal Word:	Warning

Complexity:	187
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.04298701
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	191.04298701
Rotatable Bond Count:	6
Topological Polar Surface Area:	115
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-3.2