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2-IODO-5-METHYLANILINE

CAS：13194-69-9
MW:233.052
MF：C7H8IN

2-IODO-5-METHYLANILINE, with the chemical formula C7H8IN and CAS registry number 13194-69-9, is a compound known for its applications in various chemical processes. This solid, also referred to as 2-Iodo-5-methylaniline, is characterized by its iodine and methyl functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of iodine and methyl moieties into different molecules.

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Names and ldentifier
Properties
Use and Manufacturing
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-IODO-5-METHYLANILINE

1.2 Synonyms: 2-IODO-5-METHYLANILINE; 2-Iodo-5-methylbenzenamine; 2-Iodo-5-methylphenylamine; 3-Amino-4-iodotoluene; Benzenamine, 2-iodo-5-methyl-; MFCD00833395; m-Toluidine, 6-iodo-;

1.3 CAS No.: 13194-69-9

1.4 CID: 2736659

1.5 Molecular Formula: C7H8IN

1.6 Inchi: InChI=1S/C7H8IN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3

1.7 InChkey: KXPBTNCFONSVIA-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC(=C(C=C1)I)N

1.9 Isomers Smiles: CC1=CC(=C(C=C1)I)N

2. Properties

2.1 Appearance: Gray Powder

2.2 pKa: 2.66±0.10(Predicted)

2.3 StorageTemp: 0-10°C

3. Use and Manufacturing

3.1 Description

2-IODO-5-METHYLANILINE, with the chemical formula C7H8IN, has the CAS number 13194-69-9. It appears as a solid with a white to light yellow color and has a slight odor. The basic structure of 2-IODO-5-METHYLANILINE consists of an iodine atom and a methyl group attached to an aniline molecule. This compound is sparingly soluble in water. Safety information regarding 2-IODO-5-METHYLANILINE is not available.

Applicable Fields

2-IODO-5-METHYLANILINE is used in the field of organic synthesis. Its purpose in this field involves its ability to serve as a building block for the synthesis of various organic compounds. The mechanism of action in organic synthesis involves the incorporation of 2-IODO-5-METHYLANILINE into the desired chemical structure, allowing for the formation of new bonds and the creation of complex molecules.

Storage

ConditionsStore in a cool and dry place.

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4. Synthesis Route

13194-69-9Total: 3 Synthesis Route

89-62-3 82 Suppliers

13194-69-9 46 Suppliers

108-44-1 81 Suppliers

13194-69-9 46 Suppliers

5. Precursor and Product

precursor:

89-62-3

5326-39-6

108-44-1

product:

27356-39-4

14779-17-0

35928-80-4

66354-87-8

42872-86-6

83609-87-4

3652-91-3

95-26-1

1608-47-5

29682-41-5

6. Computed Properties

Molecular Weight：233.052g/mol
Molecular Formula：C₇H₈IN
Compound Is Canonicalized：True
XLogP3-AA：232.97015
Monoisotopic Mass：232.97015
Complexity：94.9
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：26
Heavy Atom Count：：9
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBiAAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAwAAAADAiDGAAywIBAAACAAiRCQACCAAAgAgAIiAAAZIgIICKAkZGAIABgkAAIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==