4-(3,5-Difluorophenyl)-4-oxobutyric acid

• CAS: 302912-30-7
• Catalog Number: ACM302912307
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 214.17
• Molecular Formula: C₉H₁₃ClFNO
• Synonyms: 4-(3,5-Difluorophenyl)-4-oxobutyric acid, 302912-30-7, ACMC-20amx0, AC1MTQ73, SureCN5081101, 514683_ALDRICH, AC1Q754L, AC1Q754M, CTK4G4797, AKOS010054979, AG-E-99408, Benzenebutanoic acid,3,5-difluoro-g-oxo-, 4-(3,5-Difluorophenyl)-4-oxobutanoicacid, KB-186481, 4-(3,5-difluorophenyl)-4-oxobutanoic acid, Unavailable - See ASDI_CatNo 500013197, InChI=1/C10H8F2O3/c11-7-3-6(4-8(12)5-7)9(13)1-2-10(14)15/h3-5H,1-2H2,(H,14,15
• IUPAC Name: 4-(3,5-difluorophenyl)-4-oxobutanoic acid
• Canonical SMILES: C1=C(C=C(C=C1F)F)C(=O)CCC(=O)O
• InChI Key: SSBFKGDYTIRSOC-UHFFFAOYSA-N
• Boiling Point: 366.3ºC at 760mmHg
• Melting Point: 116-119ºC(lit.)
• Flash Point: 175.4ºC
• Density: 1.363g/cm³
• Exact Mass: 214.04400
• Hazard Statements: H302
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• RIDADR: NONH for all modes of transport
• Safety Description: 26-36
• Symbol: GHS07

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C10H8F2O3.

What is the molecular weight of the compound?

The molecular weight of the compound is 214.16 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 4-(3,5-difluorophenyl)-4-oxobutanoic acid.

What is the InChIKey of the compound?

The InChIKey of the compound is SSBFKGDYTIRSOC-UHFFFAOYSA-N.

How many hydrogen bond donor counts does the compound have?

The compound has 1 hydrogen bond donor count.

What is the XLogP3 value of the compound?

The XLogP3 value of the compound is 1.5.

What is the exact mass of the compound?

The exact mass of the compound is 214.04415044 g/mol.

How many rotatable bond counts does the compound have?

The compound has 4 rotatable bond counts.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 54.4 Å2.

Is the compound canonicalized?

Yes, the compound is canonicalized.