trans-3,4-Difluorocinnamic acid

CAS
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CAS
112897-97-9
Size
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Purity
95%+
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Availability
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Catalog Number

ACM112897979

Product Name

trans-3,4-Difluorocinnamic acid

Structure

Structure

CAS

112897-97-9

Category

Alkenyl Fluorinated Building Blocks

Synonyms

(E)-3-(3,4-Difluorophenyl)acrylic acid

IUPAC Name

(E)-3-(3,4-Difluorophenyl)prop-2-enoic acid

Molecular Weight

184.14

Molecular Formula

C9H6F2O2

Canonical SMILES

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

InChI

InChI=1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

InChI Key

HXBOHZQZTWAEHJ-DUXPYHPUSA-N

Boiling Point

281.3±25.0 °C

Melting Point

194-196 °C

Flash Point

122.2ºC

Density

1.3056 g/mL at 25 °C(lit.)

Appearance

white crystal

Exact Mass

184.03358575

Hazard Statements

H225-H315-H319

H-Bond Acceptor

4

H-Bond Donor

1

Isomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)F)F

Monoisotopic Mass

184.03358575

RIDADR

NONH for all modes of transport

Safety Description

S26-S37/39

Storage Conditions

2-8 °C

Symbol

GHS02

Topological Polar Surface Area

37.3 Å²

WGK Germany

3

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of trans-3,4-Difluorocinnamic acid?

The molecular formula of trans-3,4-Difluorocinnamic acid is C9H6F2O2.

What is the molecular weight of trans-3,4-Difluorocinnamic acid?

The molecular weight of trans-3,4-Difluorocinnamic acid is 184.14 g/mol.

What is the IUPAC Name of trans-3,4-Difluorocinnamic acid?

The IUPAC Name of trans-3,4-Difluorocinnamic acid is (E)-3-(3,4-difluorophenyl)prop-2-enoic acid.

What is the InChIKey of trans-3,4-Difluorocinnamic acid?

The InChIKey of trans-3,4-Difluorocinnamic acid is HXBOHZQZTWAEHJ-DUXPYHPUSA-N.

What is the Canonical SMILES of trans-3,4-Difluorocinnamic acid?

The Canonical SMILES of trans-3,4-Difluorocinnamic acid is C1=CC(=C(C=C1C=CC(=O)O)F)F.

How many hydrogen bond acceptor counts does trans-3,4-Difluorocinnamic acid have?

trans-3,4-Difluorocinnamic acid has 4 hydrogen bond acceptor counts.

What is the topological polar surface area of trans-3,4-Difluorocinnamic acid?

The topological polar surface area of trans-3,4-Difluorocinnamic acid is 37.3 Å².

Does trans-3,4-Difluorocinnamic acid have any defined bond stereocenter count?

Trans-3,4-Difluorocinnamic acid has 1 defined bond stereocenter count.

What is the formal charge of trans-3,4-Difluorocinnamic acid?

The formal charge of trans-3,4-Difluorocinnamic acid is 0.

What is the complexity value of trans-3,4-Difluorocinnamic acid?

The complexity value of trans-3,4-Difluorocinnamic acid is 216.

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