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

• ChemBase ID: 141761
• Molecular Formular: C7H7BClFO2
• Molecular Mass: 188.3916832
• Monoisotopic Mass: 188.02116576
• SMILES: B(c1cc(cc(c1F)C)Cl)(O)O
• Canonical SMILES: Clc1cc(B(O)O)c(c(c1)C)F
• InChI: InChI=1S/C7H7BClFO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: VPOGMSLEVIXAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 352535-87-6
• MDL Number: MFCD05664227
• PubChem SID: 162235995; 24879658
• PubChem CID: 16217160

CALCULATED PROPERTIES

• Acid pKa: 8.118098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7634606
• LogD (pH = 7.4): 2.6888015
• Log P: 2.7645
• Molar Refractivity: 40.6659 cm^3
• Polarizability: 16.923878 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-277 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7BClFO2

DETAILS

Sigma Aldrich - 557277

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