(3-formyl-5-methylphenyl)boronic acid

• ChemBase ID: 142248
• Molecular Formular: C8H9BO3
• Molecular Mass: 163.96626
• Monoisotopic Mass: 164.06447455
• SMILES: B(c1cc(cc(c1)C=O)C)(O)O
• Canonical SMILES: O=Cc1cc(C)cc(c1)B(O)O
• InChI: InChI=1S/C8H9BO3/c1-6-2-7(5-10)4-8(3-6)9(11)12/h2-5,11-12H,1H3
• InChIKey: IDXLUNCVVBZUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-formyl-5-methylphenylboronic acid
• Synonyms: (3-Formyl-5-methylphenyl)boronic acid; 3-Formyl-5-methylphenylboronic acid; 3-甲酰-5-甲基苯基硼酸

Database IDs

• CAS Number: 870777-33-6
• MDL Number: MFCD08276762
• PubChem SID: 24882679; 162236478
• PubChem CID: 16217687

CALCULATED PROPERTIES

• Acid pKa: 8.652451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.782196
• LogD (pH = 7.4): 1.7589953
• Log P: 1.7825
• Molar Refractivity: 42.2287 cm^3
• Polarizability: 17.19338 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H9BO3

DETAILS

Sigma Aldrich - 645338

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