[3-(bromomethyl)phenyl]boronic acid

• ChemBase ID: 32778
• Molecular Formular: C7H8BBrO2
• Molecular Mass: 214.85222
• Monoisotopic Mass: 213.9800719
• SMILES: c1(cc(ccc1)CBr)B(O)O
• Canonical SMILES: BrCc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
• InChIKey: ATRFDLFMCLYROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(bromomethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(bromomethyl)phenylboronic acid
• Synonyms: 3-(Bromomethyl)benzeneboronic acid; 3-(Bromomethyl)phenylboronic acid; 3-Boronobenzyl bromide; 3-(Bromomethyl)phenylboronic acid; 3-(Bromomethyl)benzeneboronic acid; 3-Bromomethylphenylboronic acid; 3-(溴甲基)苯硼酸

Database IDs

• CAS Number: 51323-43-4
• MDL Number: MFCD01632207
• Beilstein Number: 3246618
• PubChem SID: 160996085; 24885494
• PubChem CID: 2773281

CALCULATED PROPERTIES

• Acid pKa: 8.734436
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3142483
• LogD (pH = 7.4): 2.2949495
• Log P: 2.3145
• Molar Refractivity: 43.4539 cm^3
• Polarizability: 18.098122 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C; 224-228 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 95%; 95+%; 98%
• Linear Formula: BrCH2(C6H4)B(OH)2

DETAILS

Sigma Aldrich - 679445

General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle