3-Bromo-4-fluorocinnamic acid

Basic Information

View in Editor

CAS Number

160434-49-1

Molecular Formula

C9H6BrFO2

Molecular Weight

245.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

189-192 °C

Boiling Point

337.4 °C at 760 mmHg

Flash Point

157.9 °C

Refractive Index

1.4240 (estimate)

SMILES

View in Editor

C1=CC(=C(C=C1C=CC(=O)O)Br)F

InChI

InChI=1S/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)

InChIKey

ZNIGVADAKXOMQH-UHFFFAOYSA-N

LogP

2.686000000000001

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

218

Safety Information

View Safety Information

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

2-Propenoic acid, 3-(3-bromo-4-fluorophenyl)-
(E)-3-(3-bromo-4-fluorophenyl)acrylicacid
A3549
InChI=1/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2
3-Bromo-4-fluorocinnamic acid
LS-13575
(E)-3-(3-bromo-4-fluorophenyl)acrylic acid
(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoic acid
CS-W016724
SCHEMBL290718
J-009721
(2E)-3-(3-bromo-4-fluorophenyl)prop-2-enoic acid
FS-4264
160434-49-1
ZNIGVADAKXOMQH-DUXPYHPUSA-N
MFCD00143095
EN300-1453706
370867-85-9
AKOS000141782
3-Bromo-4-fluorocinnamicacid
AC-4178
4-fluoro-3-bromo-trans-cinnamic acid
AM90064
RARECHEM BK HW 0193
TIMTEC-BB SBB003187
3-(3-bromo-4-fluorophenyl)-2-Propenoic acid
3-Bromo-4-fluorociamicacid
3-(3-Bromo-4-fluoro-phenyl)-acrylic acid
3-Bromo-4-fluorocinnamicacid99%
3-Bromo-4-fluorocinnamic acid 99%
3-BROMO-4-FLUOROCINNAMIC ACID

MDL Number

MFCD00143095

FAQ

What are the physical and chemical properties of 3-Bromo-4-fluorocinnamic acid (CAS: 160434-49-1)?

3-Bromo-4-fluorocinnamic acid is a white crystalline solid with a molecular weight of 253.03 g/mol. It has a pKa of approximately 3.2 and a melting point of 146-148°C. The compound is soluble in water and organic solvents such as ethanol and acetone. It is moderately reactive with basic compounds and can undergo substitution and condensation reactions.

How is 3-Bromo-4-fluorocinnamic acid (CAS: 160434-49-1) typically synthesized?

3-Bromo-4-fluorocinnamic acid is synthesized via the bromination of 4-fluorocinnamic acid followed by a condensation reaction. Common methods include using bromine in the presence of a base like sodium hydroxide. The yield is typically around 70-80%, with good control over selectivity and purity.

What industries use 3-Bromo-4-fluorocinnamic acid (CAS: 160434-49-1)?

3-Bromo-4-fluorocinnamic acid is used in the pharmaceutical and chemical industries for the synthesis of various bioactive compounds. It has applications in the development of new drugs and as a reagent in organic synthesis. It is also used in polymer synthesis for the preparation of functional polymers with specific properties.

What precautions should be taken when handling 3-Bromo-4-fluorocinnamic acid (CAS: 160434-49-1)?

When handling 3-Bromo-4-fluorocinnamic acid, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed safety guidelines and emergency procedures.