2-Bromo-isophthalic acid monomethyl ester

• Catalog Number: ACM957227928
• Product Name: 2-Bromo-isophthalic acid monomethyl ester
• CAS: 957227-92-8
• Category: Bromine Series
• Synonyms: 2-bromo-isophthalic acid monomethyl ester, KB-229188, FT-0690071, 957227-92-8
• IUPAC Name: 2-bromo-3-methoxycarbonylbenzoic acid
• Molecular Weight: 259.053480 [g/mol]
• Molecular Formula: C9H7BrO4
• Canonical SMILES: COC(=O)C1=CC=CC(=C1Br)C(=O)O
• InChI Key: SXKVNQHLHKDJJF-UHFFFAOYSA-N
• Exact Mass: 257.95300
• H-Bond Acceptor: 4
• H-Bond Donor: 1

Custom Q&A

What is the molecular formula of 2-Bromo-isophthalic acid monomethyl ester?

The molecular formula is C9H7BrO4.

What is the molecular weight of 2-Bromo-isophthalic acid monomethyl ester?

The molecular weight is 259.05 g/mol.

What is the IUPAC name of 2-Bromo-isophthalic acid monomethyl ester?

The IUPAC name is 2-bromo-3-methoxycarbonylbenzoic acid.

What is the InChI of 2-Bromo-isophthalic acid monomethyl ester?

The InChI is InChI=1S/C9H7BrO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,1H3,(H,11,12).

What is the InChIKey of 2-Bromo-isophthalic acid monomethyl ester?

The InChIKey is SXKVNQHLHKDJJF-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Bromo-isophthalic acid monomethyl ester?

The canonical SMILES is COC(=O)C1=CC=CC(=C1Br)C(=O)O.

What is the XLogP3 value of 2-Bromo-isophthalic acid monomethyl ester?

The XLogP3 value is 1.8.

How many hydrogen bond donor counts does 2-Bromo-isophthalic acid monomethyl ester have?

It has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does 2-Bromo-isophthalic acid monomethyl ester have?

It has 4 hydrogen bond acceptor counts.

How many rotatable bond counts does 2-Bromo-isophthalic acid monomethyl ester have?

It has 3 rotatable bond counts.