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Home> Encyclopedia > Hot Product Listed Z   > ZIRCONIUM N-PROPOXIDE
23519-77-9 structure

ZIRCONIUM N-PROPOXIDE

Iupac Name:propan-1-olate;zirconium(4+)
CAS No.:23519-77-9
EINECS(EC#): 245-711-9
Molecular Weight:327.57
Molecular Formula:C12H28O4Zr (isomer)
Names and Identifiers
Synonyms

1-Propanol,zirconium(4+)salt 1-propanol,zirconium(4++)salt N-PROPYL ZIRCONATE Propylalcohol,zirconium(4+)salt TETRA-N-PROPYL ZIRCONATE TETRAPROPYL ZIRCONATE Zirconium n-propoxide (23-28% free alcohol) Zirconium(IV) propoxide solution

Inchi
InChI=1S/4C3H7O.Zr/c4*1-2-3-4;/h4*2-3H2,1H3;/q4*-1;+4
InChkey
XPGAWFIWCWKDDL-UHFFFAOYSA-N
Canonical Smiles
CCC[O-].CCC[O-].CCC[O-].CCC[O-].[Zr+4]
Properties
Appearance
yellow-colored liquid
Density
1.058 g/mL at 20 °C
Boiling Point
208 °C0.1 mm Hg
Refractive Index
n20/D 1.454
Flash Point
83 °F
Solubility
insoluble in water
Color/Form
Colorless to yellow to light amber
Safety and Handling
Hazard Codes
Xi
Risk Statements
10-41-67
Safety Statements
26-39
HazardClass
3
Safety
Hazard Codes XiRisk Statements 10-41-67Safety Statements 26-39RIDADR UN 1993 3/PG 3 WGK Germany 1 F 10-21TSCA YesHazardClass 3PackingGroup II
PackingGroup
II
Sensitive
Moisture Sensitive
Transport
UN 1993 3/PG 3
Specification

The IUPAC name of 1-Propanol, zirconium(4+) salt (4:1) is propan-1-olate; zirconium(4+). With the CAS registry number 23519-77-9, it is also named as Zirconium tetrapropanolate. The product's category is Organometallics, and the other registry number is 104814-64-4. Besides, it is yellow-colored liquid with an alcohol-like odor which should be stored in closed container in a cooland dry place. And this chemical is incompatible with acids, bases and oxidizing agents. It also reacts with water to generate toxic or flammable gases. In addition, its molecular formula is C12H28O4Zr and molecular weight is 327.57.

The other characteristics of this product can be summarized as: (1)EINECS: 245-711-9; (2)ACD/LogP: 0.34; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.34; (5)ACD/LogD (pH 7.4): 0.34; (6)ACD/BCF (pH 5.5): 1.07; (7)ACD/BCF (pH 7.4): 1.07; (8)ACD/KOC (pH 5.5): 36.65; (9)ACD/KOC (pH 7.4): 36.65; (10)H bond acceptors: 1; (11)H bond donors: 1; (12)Freely Rotating Bonds: 2; (13)Density: 1.058 g/mL at 20 °C; (14)Flash Point: 15 °C; (15)Enthalpy of Vaporization: 41.44 kJ/mol; (16)Boiling Point: 95.8 °C at 760 mmHg; (17)Vapour Pressure: 26.3 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: 1-Propanol, zirconium(4+) salt (4:1) is flammable. And it is risk of serious damage to the eyes. You should wear eye / face protection when use it. Moreover, its vapours may cause drowsiness and dizziness. And in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Zr+4].[O-]CCC.[O-]CCC.[O-]CCC.[O-]CCC
(2)InChI:InChI=1/4C3H7O.Zr/c4*1-2-3-4;/h4*2-3H2,1H3;/q4*-1;+4
(3)InChIKey:XPGAWFIWCWKDDL-UHFFFAOYAL
(4)Std. InChI:InChI=1S/4C3H7O.Zr/c4*1-2-3-4;/h4*2-3H2,1H3;/q4*-1;+4
(5)Std. InChIKey:XPGAWFIWCWKDDL-UHFFFAOYSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

NMR Spectrum
Computational chemical data
  • Molecular Weight:327.57g/mol
  • Molecular Formula:C12H28O4Zr
  • Compound Is Canonicalized:True
  • Exact Mass:326.103
  • Monoisotopic Mass:326.103
  • Complexity:7.2
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:92.2A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:5
  • CACTVS Substructure Key Fingerprint: AAADceBwOAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:0086-431-81915458
  • Fax:0086-431-81915458
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-0-17166540883
  • Fax:86-0-17166540883
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-559-2323423
  • Fax:86-559-2331637
  • Tel:86-311-80800737
  • Fax:86-0311-89830448
  • Tel:021-67121386 800-988-0390
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  • Tel:818 727 9786
  • Fax:818 727 9477
  • Tel:+1-(978)-462-3191
  • Fax:+1-(978)-465-3104
 
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