(3-bromo-2-methoxy-5-methylphenyl)boronic acid

• ChemBase ID: 139319
• Molecular Formular: C8H10BBrO3
• Molecular Mass: 244.8782
• Monoisotopic Mass: 243.99063658
• SMILES: B(c1cc(cc(c1OC)Br)C)(O)O
• Canonical SMILES: COc1c(Br)cc(cc1B(O)O)C
• InChI: InChI=1S/C8H10BBrO3/c1-5-3-6(9(11)12)8(13-2)7(10)4-5/h3-4,11-12H,1-2H3
• InChIKey: WHQCYDMSPACJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-methoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-methoxy-5-methylphenylboronic acid
• Synonyms: 3-Bromo-5-methyl-2-methoxyphenylboronic acid; 3-Bromo-2-methoxy-5-methylphenylboronic acid; 3-BROMO-5-METHYL-2-METHOXYPHENYLBORONIC ACID; 3-溴-5-甲基-2-甲氧基苯硼酸; 3-溴-2-甲氧基-5-甲基苯硼酸

Database IDs

• CAS Number: 870717-99-0
• MDL Number: MFCD04974110
• PubChem SID: 24881618; 162233567
• PubChem CID: 4195533

CALCULATED PROPERTIES

• Acid pKa: 8.360294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6455045
• LogD (pH = 7.4): 2.6011717
• Log P: 2.6461
• Molar Refractivity: 49.7307 cm^3
• Polarizability: 20.69072 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H10BBrO3

DETAILS

Sigma Aldrich - 596183

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