7-(2-CHLOROETHYL)THEOPHYLLINE

CAS
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Purity
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CAS
5878-61-5
Size
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Purity
98%+
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Catalog Number

ACM5878615

Product Name

7-(2-CHLOROETHYL)THEOPHYLLINE

Structure

CAS

5878-61-5

Category

Heterocyclic Organic Compound

Synonyms

Benaphyllin

IUPAC Name

7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione

Molecular Weight

242.66

Molecular Formula

C9H11ClN4O2

Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl

InChI

InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

InChI Key

QCIARNIKNKKHFH-UHFFFAOYSA-N

Boiling Point

459.8ºC at 760 mmHg

Melting Point

122-127 °C

Flash Point

231.9ºC

Density

1.51g/cm³

Appearance

White solid

Complexity

325

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

227-553-2

Exact Mass

242.0570533

Hazard Statements

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Monoisotopic Mass

242.0570533

Physical Description

7-(2-Chloroethyl)theophylline 97% (5g)

Physical State

Crystalline powder

Rotatable Bond Count

Topological Polar Surface Area

58.4 Å²

MSDS

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COA

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Spec Sheet

Download Spec Sheet

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