ContaminantDB: Titanium chloride (TiCl4) (T-4)-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:45:13 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004440

Identification

Common Name

Titanium chloride (TiCl4) (T-4)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Titanium tetrachloride	MeSH
Titanium tetrachloride, 47ti,35CL4-labeled	MeSH
Titanium tetrachloride, 46ti,35CL4-labeled	MeSH
Titanium tetrachloride, 48ti,35CL4-labeled	MeSH
Titanium tetrachloride, 48ti,37CL4-labeled	MeSH
Titanium tetrachloride, 49ti,35CL4-labeled	MeSH
Titanium tetrachloride, 50ti,35CL4-labeled	MeSH
TiCl4	MeSH
Titanium tetrachloride, 48ti,35CL3,37CL-labeled	MeSH

Chemical Formula

Cl₄Ti

Average Molecular Mass

189.670 g/mol

Monoisotopic Mass

187.823 g/mol

CAS Registry Number

7550-45-0

IUPAC Name

titanium(4+) ion tetrachloride

Traditional Name

titanium(4+) ion tetrachloride

SMILES

[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]

InChI Identifier

InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4

InChI Key

XJDNKRIXUMDJCW-UHFFFAOYSA-J

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Transition metal salts

Sub Class

Transition metal chlorides

Direct Parent

Transition metal chlorides

Alternative Parents

Inorganic chloride salts

Substituents

Transition metal chloride
Inorganic chloride salt
Inorganic salt

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	3.03	ALOGPS
logP	0.61	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	5.62 m³·mol⁻¹	ChemAxon
Polarizability	2.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-b8d24994d898c90cd464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-b8d24994d898c90cd464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-b8d24994d898c90cd464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-4b13aabacb7a58796c9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-4b13aabacb7a58796c9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-4b13aabacb7a58796c9a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

24193

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Titanium chloride (TiCl4) (T-4)- (CHEM004440)

Structure for CHEM004440: Titanium chloride (TiCl4) (T-4)-