CAS 91182-77-3|3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride|3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride|3-Methyl-5-phenylisoxazole-4-carbonyl chloride|4-(Chlorocarbonyl)-3-methyl-5-phenyl...

General Information

Structure

Molecular Formula

C₁₁H₈ClNO₂

Molecular Mass

221.63972

Exact Mass

221.02435618

Charge

InChI

InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(15-13-7)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey

YVFYIVAJRVFJHR-UHFFFAOYSA-N

Canonic Smiles

ClC(=O)c1c(C)noc1c1ccccc1

Isomeric Smiles

o1c(c(C(=O)Cl)c(n1)C)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.227296

LogD (pH = 7.4)

2.2273004

Log P

2.2273004

Molar Refractivity

58.2199

Polarizability

22.786655

Polar Surface Area

43.1

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride

IUPAC Traditional name

3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride

Synonyms

3-Methyl-5-phenylisoxazole-4-carbonyl chloride4-(Chlorocarbonyl)-3-methyl-5-phenylisoxazole

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties

Safety Information

Storage Warning

Corrosive/Keep Cold/Store under Argon

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

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

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem CID

• PubChem SID

• CAS Number

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:80710