5-bromo-2-hydroxy-3-methylbenzoic acid

• ChemBase ID: 42273
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(c(c(cc(c1)Br)C)O)C(=O)O
• Canonical SMILES: Brc1cc(C)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H7BrO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,1H3,(H,11,12)
• InChIKey: YMYKOYICVWKQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-3-methylbenzoic acid
• IUPAC Traditional name: 5-bromo-2-hydroxy-3-methylbenzoic acid
• Synonyms: 5-Bromo-2-hydroxy-3-methylbenzenecarboxylic acid; 5-Bromo-3-methylsalicylic acid; 5-Bromo-2-hydroxy-m-toluic acid; 5-Bromo-2-hydroxy-3-methylbenzoic acid

Database IDs

• CAS Number: 36194-82-8
• MDL Number: MFCD00093269
• PubChem SID: 162047036
• PubChem CID: 2764345

CALCULATED PROPERTIES

• Acid pKa: 2.6393595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48255143
• LogD (pH = 7.4): -0.24525385
• Log P: 3.2594373
• Molar Refractivity: 47.9591 cm^3
• Polarizability: 18.034082 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 234 °C; 231-234°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 97%