ContaminantDB: Disilane, 1,2-dichloro-1,1,2,2-tetramethyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:54:13 UTC

Update Date

2026-04-04 00:52:03 UTC

Accession Number

CHEM012365

Identification

Common Name

Disilane, 1,2-dichloro-1,1,2,2-tetramethyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₃ClO₂

Average Molecular Mass

212.670 g/mol

Monoisotopic Mass

212.060 g/mol

CAS Registry Number

4342-61-4

IUPAC Name

4-chloro-1-(4-methoxyphenyl)butan-1-one

Traditional Name

4-chloro-1-(4-methoxyphenyl)butan-1-one

SMILES

COC1=CC=C(C=C1)C(=O)CCCCl

InChI Identifier

InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3

InChI Key

NGBTWDPPZFGUAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Benzoyl
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Organohalogen compound
Organochloride
Hydrocarbon derivative
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

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	0.057 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.44	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.22	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.13 m³·mol⁻¹	ChemAxon
Polarizability	22.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-03di-0490000000-1aaf78da7fd79ae6c72a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5940000000-3d3ffc37a349e093036a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9500000000-bf6a11496314cacf9ab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0390000000-d3d29c809ea07ec0427a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0950000000-f82b2f61c7d99042f81b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mk-2900000000-c9a2015f0f46700d8d61	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

96414

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

Disilane, 1,2-dichloro-1,1,2,2-tetramethyl- (CHEM012365)

Structure for CHEM012365: Disilane, 1,2-dichloro-1,1,2,2-tetramethyl-