(2,4-dichloro-3-cyanophenyl)boronic acid

• ChemBase ID: 32594
• Molecular Formular: C7H4BCl2NO2
• Molecular Mass: 215.82916
• Monoisotopic Mass: 214.97121413
• SMILES: c1(c(c(c(cc1)Cl)C#N)Cl)B(O)O
• Canonical SMILES: N#Cc1c(Cl)ccc(c1Cl)B(O)O
• InChI: InChI=1S/C7H4BCl2NO2/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-2,12-13H
• InChIKey: FFNJVSXDMXUODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-3-cyanophenyl)boronic acid
• IUPAC Traditional name: 2,4-dichloro-3-cyanophenylboronic acid
• Synonyms: 2,4-Dichloro-3-cyanophenylboronic acid; 3-Cyano-2,4-dichlorobenzeneboronic acid 98%

Database IDs

• CAS Number: 957120-87-5
• MDL Number: MFCD09800881
• PubChem SID: 160995901
• PubChem CID: 44118593

CALCULATED PROPERTIES

• Acid pKa: 8.315935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4901407
• LogD (pH = 7.4): 2.4413037
• Log P: 2.4908
• Molar Refractivity: 45.9347 cm^3
• Polarizability: 19.25931 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287-289°C C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%