3-(3-Bromo-4-fluorophenyl)-3-oxopropanenitrile

• Catalog Number: ACM914636741
• Product Name: 3-(3-Bromo-4-fluorophenyl)-3-oxopropanenitrile
• CAS: 914636-74-1
• Category: Bromine Series
• Synonyms: 3-(3-bromo-4-fluorophenyl)-3-oxopropanenitrile, 3-Bromo-4-fluorobenzoylacetonitrile, 914636-74-1, CTK7C9389, MolPort-001-778-053, AM1220, ANW-70842, PC9053, SBB099525, ZINC02579785, AKOS016007794, AG-A-58093, AK104945, KB-95901, KB-232906, Benzenepropanenitrile, 3-bromo-4-fluoro-beta-oxo-
• IUPAC Name: 3-(3-bromo-4-fluorophenyl)-3-oxopropanenitrile
• Molecular Weight: 242.044503 [g/mol]
• Molecular Formula: C9H5BrFNO
• InChI Key: LDRVPDDDAYDBDI-UHFFFAOYSA-N
• Exact Mass: 240.95400
• H-Bond Acceptor: 3
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of the compound?

The molecular formula is C9H5BrFNO.

What is the molecular weight of the compound?

The molecular weight is 242.04 g/mol.

What is the IUPAC name of the compound?

The IUPAC name is 3-(3-bromo-4-fluorophenyl)-3-oxopropanenitrile.

What is the InChI of the compound?

The InChI is InChI=1S/C9H5BrFNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2.

What is the InChIKey of the compound?

The InChIKey is LDRVPDDDAYDBDI-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is C1=CC(=C(C=C1C(=O)CC#N)Br)F.

What is the CAS number of the compound?

The CAS number is 914636-74-1.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value is 2.3.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many rotatable bond counts does the compound have?

The compound has 2 rotatable bond counts.