methyl 3,5-dibromo-4-hydroxybenzoate

• ChemBase ID: 91530
• Molecular Formular: C8H6Br2O3
• Molecular Mass: 309.93944
• Monoisotopic Mass: 307.86836805
• SMILES: O(C(=O)c1cc(c(c(c1)Br)O)Br)C
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
• InChIKey: NVGJGYZKXBLIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromo-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3,5-dibromo-4-hydroxybenzoate
• Synonyms: Methyl 3,5-dibromo-4-hydroxybenzoate 98%; 3,5-Dibromo-4-hydroxybenzoic acid methyl ester; Methyl 3,5-dibromo-4-hydroxybenzoate; Methyl 3,5-dibromo-4-hydroxybenzoate; 3,5-二溴-4-羟基苯甲酸甲酯

Database IDs

• CAS Number: 41727-47-3
• EC Number: 255-521-8
• MDL Number: MFCD00016416
• Beilstein Number: 2373854
• PubChem SID: 162078229
• PubChem CID: 726975

CALCULATED PROPERTIES

• Acid pKa: 5.824424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0440633
• LogD (pH = 7.4): 1.7495039
• Log P: 3.2106626
• Molar Refractivity: 55.3098 cm^3
• Polarizability: 21.460587 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C; 123-125°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%