(2-chloro-6-fluoro-3-methylphenyl)boronic acid

• ChemBase ID: 32670
• Molecular Formular: C7H7BClFO2
• Molecular Mass: 188.3916832
• Monoisotopic Mass: 188.02116576
• SMILES: c1(c(c(ccc1F)C)Cl)B(O)O
• Canonical SMILES: OB(c1c(F)ccc(c1Cl)C)O
• InChI: InChI=1S/C7H7BClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3,11-12H,1H3
• InChIKey: FOZVMQJCNIKFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluoro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methylphenylboronic acid
• Synonyms: 2-Chloro-3-methyl-6-fluorophenylboronic acid; 2-Chloro-6-fluoro-3-methylbenzeneboronic acid 98%; 2-Chloro-6-fluoro-3-methylphenylboronic acid; 2-CHLORO-6-FLUORO-3-METHYLPHENYLBORONIC ACID; 2-氯-6-氟-3-甲基苯硼酸

Database IDs

• CAS Number: 352535-85-4
• MDL Number: MFCD03701534
• PubChem SID: 160995977; 24879656
• PubChem CID: 4995395

CALCULATED PROPERTIES

• Acid pKa: 7.8938723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7627594
• LogD (pH = 7.4): 2.644142
• Log P: 2.7645
• Molar Refractivity: 40.6659 cm^3
• Polarizability: 16.938751 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H2ClF(CH3)B(OH)2

DETAILS

Sigma Aldrich - 557250

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