trans-3,4-Difluorocinnamic Acid TCI D4161

Chemical Identity

Other names: trans-3-(3,4-Difluorophenyl)acrylic Acid
CAS No.: 112897-97-9
PubChem: CID 2733300·SID 160871232
Formula: C9H6F2O2
Molecular weight: 184.14 g/mol
Purity: >98.0%(GC)(T)

Full identifiers (IUPAC, SMILES, InChIKey)

IUPAC: (E)-3-(3,4-difluorophenyl)prop-2-enoic acid
SMILES: C1=CC(=C(C=C1C=CC(=O)O)F)F
InChIKey: HXBOHZQZTWAEHJ-DUXPYHPUSA-N
MDL: MDL00010320

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TCI D4161 trans-3,4-Difluorocinnamic Acid is a fluorinated cinnamic acid carrying two adjacent fluorine atoms at the 3 and 4 positions of the aromatic ring, together with a trans-configured double bond on the side chain. As a fluorinated building block, this compound supplies a scaffold that is ready to be elaborated through either its carboxylic acid group or its conjugated system. Its principal role in the laboratory is to present a fluoroaromatic motif that is already assembled from the outset, so that researchers do not need to carry out fluorination steps that normally demand specialised reagents and more demanding handling.

The property that makes this material attractive is its adjacent, or ortho, fluorine substitution pattern, which produces a dipole moment and an electron distribution different from those of the 3,5-difluoro isomer. This subtle difference is frequently exploited to tune the acidity, solubility, and binding affinity of derivative compounds. The small size of fluorine allows hydrogen atoms to be replaced without meaningfully altering molecular shape, while still increasing stability towards oxidative metabolism. The defined trans configuration on the side chain provides valuable stereochemical certainty for subsequent transformations.

In Indonesian laboratories, this building block is typically used in university and institutional research settings where fluorinated intermediates are prepared for synthetic and medicinal chemistry programmes. Because the fluoroaromatic motif and the trans geometry are already established in the starting material, working groups can move directly into derivatisation chemistry rather than investing effort in fluorination and isomer separation, which is particularly useful where access to specialised fluorinating reagents is limited.

TCI brochures (PDF)

Fluorination Reagents, Fluorinated Building Blocks 2026-03-18 · p. 28

Related TCI products

Fluorinated intermediate synthesis: the carboxylic acid group offers a direct handle for amidation, esterification, and coupling reactions that build more elaborate fluoroaromatic targets.
Medicinal chemistry scaffold preparation: fluorine substitution raises stability towards oxidative metabolism, allowing researchers to prepare analogue series without significantly changing the parent molecular shape.
Structure–activity relationship studies: the 3,4-difluoro pattern can be compared directly against the 3,5-difluoro isomer to probe how electron distribution influences acidity, solubility, and binding affinity.
Conjugated system chemistry: the trans-configured double bond on the side chain provides a defined reactive site for additions and related transformations with reliable stereochemical outcomes.
Property tuning of derivative compounds: the adjacent fluorine atoms shift the dipole moment of the aromatic ring, giving chemists a controlled way to adjust the physicochemical profile of downstream products.

Brand	TCI
CAS number	112897-97-9
Molecular formula	—
Purity	—
Category	Chemistry > Building Blocks > Fluorinated Building Blocks
Pack sizes	available in the pack sizes listed by the manufacturer for this catalogue item
Physical form	—
Storage	store according to the manufacturer's stated conditions on the product label and safety data sheet

Product code: D4161

Store the material in its original tightly closed container, kept in a cool, dry, and well-ventilated area away from direct sunlight, moisture, and incompatible substances. Glass containers with chemically resistant closures are generally suitable for transferring and holding small working quantities. As with any organic acid, handle the solid inside a fume hood and wear standard laboratory personal protective equipment, including safety glasses, gloves, and a laboratory coat, to avoid skin and eye contact and inhalation of dust. Keep the container tightly sealed after each use to prevent contamination and moisture uptake, label all subdivided portions clearly, and always consult the manufacturer's safety data sheet for the specific storage temperature, compatibility, and disposal requirements applicable to this product.

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