trans-3,4-Difluorocinnamic acid

• CAS: 112897-97-9
• Catalog Number: ACM112897979
• Category: Alkenyl Fluorinated Building Blocks
• Molecular Weight: 184.14
• Molecular Formula: C9H6F2O2
• Synonyms: (E)-3-(3,4-Difluorophenyl)acrylic acid
• IUPAC Name: (E)-3-(3,4-Difluorophenyl)prop-2-enoic acid
• 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 Ų
• WGK Germany: 3

Custom Q&A

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 Ų.

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.