CAS 80441-87-8|1-[(2H)oxy](2,4,6-2H3)benzene|1-[(2H)oxy](2,4,6-2H3)benzene|Phenol-2,4,6-d3,OD|苯酚-2,4,6-d3,OD

General Information

Structure

Molecular Formula

C₆H₆O

Molecular Mass

94.11124

Exact Mass

94.04186481

Charge

InChI

InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

InChIKey

ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Canonic Smiles

Oc1ccccc1

Isomeric Smiles

c1ccc(cc1)O

Calculated Properties

JChem

Acid pKa

10.01615

H Acceptors

H Donor

LogD (pH = 5.5)

1.6696674

LogD (pH = 7.4)

1.6686368

Log P

1.6696805

Molar Refractivity

28.0389

Polarizability

11.034553

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-[(²H)oxy](2,4,6-²H₃)benzene

IUPAC name

1-[(²H)oxy](2,4,6-²H₃)benzene

Synonyms

Phenol-2,4,6-d3,OD苯酚-2,4,6-d3,OD

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

Corrosive to metals, category 1

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

Serious eye damage, category 1

Product Information

D3C6H2OD

98 atom % D

mol wt 98.06 by atom % calculation

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

591742

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• PubChem SID

• CAS Number

• PubChem CID

Properties

• Physical Property

• Safety Information

• Product Information

• Sigma Aldrich

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Commercial Catalog

Academic Data

IUPAC Traditional name

1-[(²H)oxy](2,4,6-²H₃)benzene

IUPAC name

1-[(²H)oxy](2,4,6-²H₃)benzene

Synonyms

Phenol-2,4,6-d3,OD苯酚-2,4,6-d3,OD

MDL Number

PubChem SID

CAS Number

PubChem CID

591742

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Physical Property

Safety Information

Corrosive to metals, category 1

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

Serious eye damage, category 1

Product Information

D3C6H2OD

98 atom % D

mol wt 98.06 by atom % calculation

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

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

German water hazard class

MSDS Link

Download link

Risk Statements

23/24/25-34-48/20/21/22-68

Packing Group

UN Number

1671

Hazard Class

6.1

GHS Signal Word

Danger

European Hazard Symbols

Toxic (T)

RID/ADR

UN 1671 6.1/PG 2

Safety Statements

24/25-26-28-36/37/39-45

GHS Hazard statements

H301-H311-H314-H331-H341-H373

GHS Precautionary statements

P261-P280-P301+P310-P305+P351+P338-P310

Molecule

ID:134738