ContaminantDB: Silane, chloro(1,1-dimethylethyl)dimethyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:26:44 UTC

Update Date

2016-11-09 01:14:14 UTC

Accession Number

CHEM010696

Identification

Common Name

Silane, chloro(1,1-dimethylethyl)dimethyl-

Class

Small Molecule

Description

A silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-(Chlorodimethylsilyl)-2-methylpropane	ChEBI
Chloro(1,1-dimethylethyl)dimethylsilan	ChEBI
Chloro-tert-butyldimethylsilane	ChEBI
Dimethyl-tert-butylchlorosilane	ChEBI
t-Butyldimethylchlorosilane	ChEBI
t-Butyldimethylsilyl chloride	ChEBI
TBDMS Chloride	ChEBI
TBDMSCL	ChEBI
Tert-butylchlorodimethylsilane	ChEBI
Tert-butyldimethylchlorosilane	ChEBI
TBMCS CPD	MeSH
t-Butyldimethylchlorsilane	MeSH

Chemical Formula

C₆H₁₅ClSi

Average Molecular Mass

150.720 g/mol

Monoisotopic Mass

150.063 g/mol

CAS Registry Number

18162-48-6

IUPAC Name

tert-butyl(chloro)dimethylsilane

Traditional Name

t-butyldimethylchlorosilane

SMILES

CC(C)(C)[Si](C)(C)Cl

InChI Identifier

InChI=1S/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3

InChI Key

BCNZYOJHNLTNEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylchlorosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one chlorine atom.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkylchlorosilanes

Alternative Parents

Substituents

Trialkylchlorosilane
Silyl monohalide
Organochlorosilane
Organic metalloid salt
Alkylhalosilane
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

silyl chloride (CHEBI:85071 )

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	0.011 g/L	ALOGPS
logP	3.78	ALOGPS
logP	2.74	ChemAxon
logS	-4.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.2 m³·mol⁻¹	ChemAxon
Polarizability	16.13 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	splash10-0udi-0900000000-918d27d4f52ecc1ff95f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-6900000000-a27f5c62aee08a9dc31d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbi-8900000000-919669e2949ca27bd975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3900000000-0849459f366a7c6ee6a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3900000000-483fc6b487732a2c44d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r5-9400000000-db904e6f80b4e0b2f059	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

Tert-Butyldimethylsilyl chloride

Chemspider ID

Not Available

ChEBI ID

85071

PubChem Compound ID

28928

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

Silane, chloro(1,1-dimethylethyl)dimethyl- (CHEM010696)

Structure for CHEM010696: Silane, chloro(1,1-dimethylethyl)dimethyl-