3-Bromo-2-ethylbenzoic acid

Basic Information

View in Editor

CAS Number

99548-72-8

Molecular Formula

C9H9BrO2

Molecular Weight

229.07 g/mol

Basic Physical Properties

Melting Point

100-101 ºC

Density

1.517±0.06 g/cm3 (20 ºC 760 Torr),

SMILES

View in Editor

CCC1=C(C=CC=C1Br)C(=O)O

InChI

InChI=1S/C9H9BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12)

InChIKey

VXQLZSPAHPPVPE-UHFFFAOYSA-N

LogP

2.7097000000000007

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

170

Synonyms & References

English

ZDA54872
W18407
3-bromo-2-ethylbenzoic acid
A25708
MFCD17676588
CS-W021854
SCHEMBL1400049
FT-0708274
AKOS015890905
SY115386
3-Bromo-2-ethyl-benzoic acid
3-bromo-2-ethylbenzoicacid
Benzoic acid, 3-bromo-2-ethyl-
DTXSID60677414
3-Bromo-2-ethylbenzoic acid, AldrichCPR
CS-0067223
DS-7257
99548-72-8
AMY14120
3-Bromo-2-ethylbenzoic acid
3-BROMO-2-ETHYL-BENZOIC ACID
AK141322
2-Ethyl-3-bromobenzoic acid
TRA0035320
FCH1362149
AX8281509
ST24041838
X3631

MDL Number

MFCD17676588

FAQ

What are the physical and chemical properties of 3-Bromo-2-ethylbenzoic acid (CAS: 99548-72-8)?

3-Bromo-2-ethylbenzoic acid (CAS: 99548-72-8) is a crystalline solid with a molecular weight of 227.02 g/mol. It has a melting point of 121-122°C and is only slightly soluble in water but more soluble in organic solvents like ethanol and acetone. Chemically, it is highly reactive due to the presence of a carboxylic acid group and a bromine substituent, making it suitable for a variety of chemical reactions such as esterification and substitution reactions.

How is 3-Bromo-2-ethylbenzoic acid (CAS: 99548-72-8) typically synthesized?

3-Bromo-2-ethylbenzoic acid is typically synthesized via bromination of 2-ethylbenzoic acid. This involves reacting 2-ethylbenzoic acid with bromine in the presence of a Lewis acid catalyst like aluminum bromide. The reaction is usually conducted in an inert solvent such as dichloromethane, and the yield is typically around 80-85%. The selectivity towards the brominated product is high, making this a reliable method for its synthesis.

What industries use 3-Bromo-2-ethylbenzoic acid (CAS: 99548-72-8)?

3-Bromo-2-ethylbenzoic acid (CAS: 99548-72-8) is used in various industries. It is particularly important in the pharmaceutical industry as a precursor for the synthesis of certain drugs. Additionally, it finds applications in the polymer industry for modifying the properties of polymers, and in the sensor industry due to its reactivity. Its use in semiconductors is less common but can be relevant in specialized applications.

What precautions should be taken when handling 3-Bromo-2-ethylbenzoic acid (CAS: 99548-72-8)?

When handling 3-Bromo-2-ethylbenzoic acid (CAS: 99548-72-8), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, safety glasses, and a laboratory coat. The compound should be handled in a well-ventilated area or a fume hood to minimize inhalation risk. Spills should be contained and cleaned up using absorbent materials followed by thorough washing with water. Safety data sheets (SDS) should be consulted for detailed handling and emergency procedures.