(3-bromo-5-methyl-2-propoxyphenyl)boronic acid

• ChemBase ID: 139455
• Molecular Formular: C10H14BBrO3
• Molecular Mass: 272.93136
• Monoisotopic Mass: 272.02193671
• SMILES: B(c1cc(cc(c1OCCC)Br)C)(O)O
• Canonical SMILES: CCCOc1c(Br)cc(cc1B(O)O)C
• InChI: InChI=1S/C10H14BBrO3/c1-3-4-15-10-8(11(13)14)5-7(2)6-9(10)12/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: VRLCLUBYCOQMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-methyl-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-methyl-2-propoxyphenylboronic acid
• Synonyms: 3-BROMO-5-METHYL-2-PROPOXYPHENYLBORONIC ACID; 3-Bromo-5-methyl-2-propoxyphenylboronic acid; 3-溴-5-甲基-2-丙氧基苯硼酸

Database IDs

• CAS Number: 870718-02-8
• MDL Number: MFCD04974112
• PubChem SID: 24881650; 162233703
• PubChem CID: 4275356

CALCULATED PROPERTIES

• Acid pKa: 8.3570385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4566002
• LogD (pH = 7.4): 3.4119506
• Log P: 3.4572
• Molar Refractivity: 59.0033 cm^3
• Polarizability: 24.317934 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(CH3)(OCH2CH2CH3)B(OH)2

DETAILS

Sigma Aldrich - 596744

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle