[3-bromo-5-methyl-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 139454
• Molecular Formular: C10H14BBrO3
• Molecular Mass: 272.93136
• Monoisotopic Mass: 272.02193671
• SMILES: B(c1cc(cc(c1OC(C)C)Br)C)(O)O
• Canonical SMILES: CC(Oc1c(Br)cc(cc1B(O)O)C)C
• InChI: InChI=1S/C10H14BBrO3/c1-6(2)15-10-8(11(13)14)4-7(3)5-9(10)12/h4-6,13-14H,1-3H3
• InChIKey: VTDMHYFQQWORBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-methyl-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-2-isopropoxy-5-methylphenylboronic acid
• Synonyms: 3-Bromo-2-isopropoxy-5-methylphenylboronic acid; 3-BROMO-2-ISOPROPOXY-5-METHYLPHENYLBORONIC ACID; 3-溴-2-异丙氧基-5-甲基苯基硼酸

Database IDs

• CAS Number: 870718-01-7
• MDL Number: MFCD04974111
• PubChem SID: 162233702; 24881641
• PubChem CID: 4189752

CALCULATED PROPERTIES

• Acid pKa: 8.354247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4010963
• LogD (pH = 7.4): 3.3561735
• Log P: 3.4017
• Molar Refractivity: 58.8981 cm^3
• Polarizability: 24.317808 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-101 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H14BBrO3

DETAILS

Sigma Aldrich - 596620

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle