CAS 93951-72-5|4-chloro-3-methyl(2,6-2H2)phenol|4-氯-3-甲基苯酚-2,6-d2|4-氯间甲酚-2,6-d2|4-Chloro-3-methylphenol-2,6-d2|4-Chloro-m-cresol-2,6-d2|4-chloro-3-methyl(2,6-2</s...

General Information

Structure

Molecular Formula

C₇H₇ClO

Molecular Mass

142.58288

Exact Mass

142.01854252

Charge

InChI

InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

InChIKey

CFKMVGJGLGKFKI-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)C)Cl

Isomeric Smiles

c1cc(c(cc1O)C)Cl

Calculated Properties

JChem

Acid pKa

9.084607

H Acceptors

H Donor

LogD (pH = 5.5)

2.7870343

LogD (pH = 7.4)

2.7783132

Log P

2.7871466

Molar Refractivity

37.8849

Polarizability

14.568332

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 name

4-chloro-3-methyl(2,6-²H₂)phenol

Synonyms

4-氯-3-甲基苯酚-2,6-d24-氯间甲酚-2,6-d24-Chloro-m-cresol-2,6-d24-Chloro-3-methylphenol-2,6-d2

IUPAC Traditional name

4-chloro-3-methyl(2,6-²H₂)phenol

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Isotopic Purity

98 atom % D

Linear Formula

ClC6D2H(CH3)OH

Mol. Weight

mol wt 144.56 by atom % calculation

Physical Property

Boiling Point

235 °C(lit.)

Mass Shift

M+2

63-65 °C(lit.)

Safety Information

Harmful (Xn)

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Sigma Aldrich

588083

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

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

Properties

• Product Information

• Physical Property

• Safety Information

• Sigma Aldrich

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Commercial Catalog

Academic Data

IUPAC name

4-chloro-3-methyl(2,6-²H₂)phenol

Synonyms

4-氯-3-甲基苯酚-2,6-d24-氯间甲酚-2,6-d24-Chloro-m-cresol-2,6-d24-Chloro-3-methylphenol-2,6-d2

IUPAC Traditional name

4-chloro-3-methyl(2,6-²H₂)phenol

MDL Number

CAS Number

PubChem SID

PubChem CID

588083

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

Product Information

Isotopic Purity

98 atom % D

Linear Formula

ClC6D2H(CH3)OH

Mol. Weight

mol wt 144.56 by atom % calculation

Physical Property

Boiling Point

235 °C(lit.)

Mass Shift

M+2

63-65 °C(lit.)

Safety Information

Harmful (Xn)

Nature polluting (N)

MSDS Link

Download link

GHS Pictograms

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

Corrosive to metals, category 1

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

Serious eye damage, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Precautionary statements

P273-P280-P305+P351+P338

German water hazard class

UN Number

3437

RID/ADR

UN 3437 6.1/PG 2

Hazard Class

6.1

GHS Signal Word

Danger

GHS Hazard statements

H302-H312-H317-H318-H400

Risk Statements

21/22-41-43-50

Safety Statements

26-36/37/39-61

Packing Group

Molecule

ID:134692