CAS 498-77-1|benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide|benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide|Benze...

Molecular Formula

C₂₇H₄₃NO₃

Molecular Mass

429.63522

Exact Mass

429.32429424

InChI

InChI=1S/C27H42NO2.H2O/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H2/q+1;/p-1

InChIKey

USLZJBWCHRRIAQ-UHFFFAOYSA-M

Canonic Smiles

CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C.[OH-]

Isomeric Smiles

CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc1ccccc1.[OH-]

JChem

Acid pKa

17.312347

H Acceptors

H Donor

LogD (pH = 5.5)

2.3706398

LogD (pH = 7.4)

2.3706398

Log P

2.3706398

Molar Refractivity

139.0016

Polarizability

50.34921

Polar Surface Area

18.46

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide

IUPAC name

benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide

Synonyms

Benzethonium hydroxide solution

Beilstein Number

3915309

PubChem SID

24891633162227293

PubChem CID

12300038

European Hazard Symbols

Flammable (F)

Toxic (T)

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

GHS Signal Word

Danger

Packing Group

Hazard Class

RID/ADR

UN 3286 3/PG 2

Risk Statements

11-23/24/25-35-39/23/24/25

Storage Temperature

2-8°C

GHS Hazard statements

H225-H301+H311+H331-H314-H370

GHS Precautionary statements

P210-P260-P280-P301+P310-P305+P351+P338-P310

Safety Statements

16-26-36/37/39-45

UN Number

3286

German water hazard class

Personal Protective Equipment

Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

Concentration

~1.0 M in methanol (by HCl titration)

Description

cationic

Physical Property

Flash Point

51.8 °F

11 °C

No Data Available

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No Data Available

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Sigma Aldrich

B2156

包装
1 L in glass bottle
25, 100, 500 mL in glass bottle

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

IUPAC Traditional name

benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide

IUPAC name

benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide

Synonyms

Benzethonium hydroxide solution

Beilstein Number

PubChem SID

PubChem CID

B2156

包装
1 L in glass bottle
25, 100, 500 mL in glass bottle

No Data Available

Click here to submit data

Safety Information

Product Information

Concentration

~1.0 M in methanol (by HCl titration)

Description

cationic

Physical Property

Flash Point

51.8 °F

11 °C

Molecule

ID:133016