Methyl 3,5-dibromo-4-hydroxybenzoate

• Catalog Number: ACM41727473
• Product Name: Methyl 3,5-dibromo-4-hydroxybenzoate
• CAS: 41727-47-3
• Category: Bromine Series
• Synonyms: 411981_ALDRICH, IFLab1_001630, ZINC00135680, Methyl 3,5-dibromo-4-hydroxybenzoate, EINECS 255-521-8, CID726975, A0568/0026186, 41727-47-3, InChI=1/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H
• IUPAC Name: methyl 3,5-dibromo-4-hydroxybenzoate
• Molecular Weight: 309.94
• Molecular Formula: C8H6Br2O3
• Canonical SMILES: COC(=O)C1=CC(=C(C(=C1)Br)O)Br
• InChI Key: NVGJGYZKXBLIKY-UHFFFAOYSA-N
• Boiling Point: 297.2ºC at 760 mmHg
• Melting Point: 122ºC
• Flash Point: 133.5ºC
• Density: 1.96 g/cm³
• Appearance: white powder
• EC Number: 255-521-8
• Exact Mass: 307.86800
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Safety Description: S24/25
• WGK Germany: 3

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is methyl 3,5-dibromo-4-hydroxybenzoate.

What is the molecular formula of the compound?

The molecular formula of the compound is C8H6Br2O3.

What is the molecular weight of the compound?

The molecular weight of the compound is 309.94 g/mol.

What is the CAS number of the compound?

The CAS number of the compound is 41727-47-3.

What is the InChIKey of the compound?

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

How many hydrogen bond donor counts does the compound have?

The compound has one hydrogen bond donor count.

How many hydrogen bond acceptor counts does the compound have?

The compound has three hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has two rotatable bond counts.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 46.5Ų.

Is the compound canonicalized?

Yes, the compound is canonicalized.