CAS 26385-07-9|N-(2-氯乙基)乙酰胺|N-(2-chloroethyl)benzamide|N-(2-Chloroethyl)benzamide|N-(2-chloroethyl)benzamide|N-(2-CHLOROETHYL)BENZAMIDE|N-(2-氯乙基)苯甲酰胺

General Information

Structure

Molecular Formula

C₉H₁₀ClNO

Molecular Mass

183.6348

Exact Mass

183.04509163

Charge

InChI

InChI=1S/C9H10ClNO/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

InChIKey

FYQJUYCGPLFWQR-UHFFFAOYSA-N

Canonic Smiles

ClCCNC(=O)c1ccccc1

Isomeric Smiles

ClCCNC(=O)c1ccccc1

Calculated Properties

JChem

Acid pKa

14.992639

H Acceptors

H Donor

LogD (pH = 5.5)

1.7120519

LogD (pH = 7.4)

1.712052

Log P

1.712052

Molar Refractivity

49.3764

Polarizability

18.672834

Polar Surface Area

29.1

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N-(2-氯乙基)乙酰胺N-(2-Chloroethyl)benzamideN-(2-CHLOROETHYL)BENZAMIDEN-(2-氯乙基)苯甲酰胺

IUPAC Traditional name

N-(2-chloroethyl)benzamide

IUPAC name

N-(2-chloroethyl)benzamide

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

MDL Number

Beilstein Number

Registration numbers

Properties

Product Information

Certificate of Analysis

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Purity

98%

97%

Linear Formula

C6H5CONHCH2CH2Cl

Physical Property

Melting Point

103-106 °C(lit.)

101-105°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05224606

MP Biomedicals Rare Chemical collection

Molecule Details

References

PubChem Literature

From Data Sources

• Can behave as the synthetic equivalent of the 2-aminoethyl anion by dilithiation (n-BuLi, then Li naphthalenide), followed by reaction with electrophiles e.g. carbonyl compounds, CO₂ or disulfides, and hydrolysis: Tetrahedron, 45, 2183 (1989):