3-Amino-4-methylbenzoic acid

Basic Information

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CAS Number

2458-12-0

Molecular Formula

C8H9NO2

Molecular Weight

151.17 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

165.0 to 169.0 deg-C

Boiling Point

273.17°C (rough estimate)

Water Solubility

Very soluble in water.

Flash Point

173.3℃

Refractive Index

1.5810 (estimate)

SMILES

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CC1=C(C=C(C=C1)C(=O)O)N

InChI

InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)

InChIKey

XKFIFYROMAAUDL-UHFFFAOYSA-N

LogP

1.2754200000000002

Topological Polar Surface Area

63.32000000000001 Å²

Hydrogen Bond Donor/Acceptor

3 / 3

Complexity

158

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

UNII-BU165505VM
BCP24514
NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY C [EP IMPURITY]
MFCD00007742
3-Amino-4-methylbenzoicacid
NSC-127033
NSC 597
A0920
InChI=1/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11
CS-W010963
Benzoic acid, 3-amino-4-methyl-
3-amino 4-methyl benzoic acid
SY001489
EN300-17940
A5048
NSC-597
NS00027698
Q-200358
DTXSID30179319
EINECS 219-543-1
Nilotinib impurity C
2-TOLUIDINE-4-CARBOXYLIC ACID
AS-12553
FT-0614989
3-Amino-4-methylbenzoic acid, 99%
AC-5774
AM20060571
F2191-0175
BU165505VM
SB75724
3-Amino-4-methylbenzoic acid

MDL Number

MFCD00007742

Customs Code

29224995

FAQ

What are the physical and chemical properties of 3-Amino-4-methylbenzoic acid (CAS: 2458-12-0)?

3-Amino-4-methylbenzoic acid (CAS: 2458-12-0) is a crystalline solid with a molecular weight of approximately 171.19 g/mol. It has a pKa of about 4.43 and is slightly soluble in water. The compound exhibits mild reactivity towards acidic and basic conditions. It is commonly used in the synthesis of pharmaceuticals and dyes.

How is 3-Amino-4-methylbenzoic acid (CAS: 2458-12-0) typically synthesized?

3-Amino-4-methylbenzoic acid can be synthesized by the Friedel-Crafts alkylation of benzoic acid with methylamine. This process involves the use of a Lewis acid catalyst, such as aluminum chloride, and is known for its good selectivity and yield.

What industries use 3-Amino-4-methylbenzoic acid (CAS: 2458-12-0)?

3-Amino-4-methylbenzoic acid (CAS: 2458-12-0) is primarily used in the pharmaceutical industry for the synthesis of various drugs. It is also employed in the production of dyes and pigments. Additionally, it can be used in the development of sensors and organic semiconductors.

What precautions should be taken when handling 3-Amino-4-methylbenzoic acid (CAS: 2458-12-0)?

When handling 3-Amino-4-methylbenzoic acid (CAS: 2458-12-0), it is important to wear appropriate personal protective equipment (PPE), including gloves and goggles. Store the compound in a cool, dry place away from direct sunlight. Spills should be handled with caution using appropriate safety measures and the Material Safety Data Sheet (MSDS) should be consulted for detailed information.