Methyl 3,5-Dibromobenzoate

• CAS: 51329-15-8
• Catalog Number: ACM-MO-51329158
• Category: Bromine Series; Dendrimer Building Blocks
• Molecular Weight: 293.94 g/mol
• Molecular Formula: C8H6Br2O2
• Synonyms: 3,5-dibromobenzoic acid methyl ester
• IUPAC Name: methyl 3,5-dibromobenzoate
• Canonical SMILES: COC(=O)C1=CC(=CC(=C1)Br)Br
• InChI: InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
• InChI Key: GSMAWUZTAIOCPL-UHFFFAOYSA-N
• Boiling Point: 294.2±20.0 °C (Predicted)
• Melting Point: 64-65 °C
• Appearance: White to Orange to Green Powder to Crystal
• Complexity: 162
• Covalently-Bonded Unit Count: 1
• EC Number: 610-649-7
• Exact Mass: 293.87141g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 12
• Monoisotopic Mass: 291.87345g/mol
• Rotatable Bond Count: 2
• Specific Gravity: 1.84
• XLogP3: 3.6

Custom Q&A

What is the molecular formula of Methyl 3,5-dibromobenzoate?

The molecular formula is C8H6Br2O2.

What is the molecular weight of Methyl 3,5-dibromobenzoate?

The molecular weight is 293.94 g/mol.

What is the IUPAC name of Methyl 3,5-dibromobenzoate?

The IUPAC name is methyl 3,5-dibromobenzoate.

What is the InChI of Methyl 3,5-dibromobenzoate?

The InChI is InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3.

What is the InChIKey of Methyl 3,5-dibromobenzoate?

The InChIKey is GSMAWUZTAIOCPL-UHFFFAOYSA-N.

What is the canonical SMILES of Methyl 3,5-dibromobenzoate?

The canonical SMILES is COC(=O)C1=CC(=CC(=C1)Br)Br.

What is the CAS number of Methyl 3,5-dibromobenzoate?

The CAS number is 51329-15-8.

What is the XLogP3 value of Methyl 3,5-dibromobenzoate?

The XLogP3 value is 3.6.

What is the hydrogen bond donor count of Methyl 3,5-dibromobenzoate?

The hydrogen bond donor count is 0.

Is Methyl 3,5-dibromobenzoate a canonicalized compound?

Yes, it is a canonicalized compound.