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

• ChemBase ID: 32728
• Molecular Formular: C7H7BClFO2
• Molecular Mass: 188.3916832
• Monoisotopic Mass: 188.02116576
• SMILES: c1(c(c(ccc1Cl)C)F)B(O)O
• Canonical SMILES: OB(c1c(Cl)ccc(c1F)C)O
• InChI: InChI=1S/C7H7BClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: OXBULPFGOYOICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2-fluoro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 6-chloro-2-fluoro-3-methylphenylboronic acid
• Synonyms: 2-Fluoro-3-methyl-6-chlorophenylboronic acid; 2-Chloro-6-fluoro-5-methylphenylboronic acid; 2-CHLORO-6-FLUORO-5-METHYLPHENYLBORONIC ACID; 2-氯-6-氟-5-甲基苯硼酸

Database IDs

• CAS Number: 352535-86-5
• MDL Number: MFCD03701535
• PubChem SID: 160996035; 24879657
• PubChem CID: 3664842

CALCULATED PROPERTIES

• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.8966494
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7627707
• LogD (pH = 7.4): 2.6448135
• Log P: 2.7645
• Molar Refractivity: 40.6659 cm^3
• Polarizability: 16.937113 Å^3

PROPERTIES

Physical Property

• Melting Point: 127-132 °C(lit.)

Safety Information

• Storage Warning: 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: ClC6H2(F)(CH3)B(OH)2

DETAILS

Sigma Aldrich - 557269

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