(4-carbamoyl-3-chlorophenyl)boronic acid

• ChemBase ID: 90006
• Molecular Formular: C7H7BClNO3
• Molecular Mass: 199.39938
• Monoisotopic Mass: 199.02075117
• SMILES: Clc1c(ccc(c1)B(O)O)C(=O)N
• Canonical SMILES: OB(c1ccc(c(c1)Cl)C(=O)N)O
• InChI: InChI=1S/C7H7BClNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
• InChIKey: ZARZNNIZDSRQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-carbamoyl-3-chlorophenyl)boronic acid
• IUPAC Traditional name: 4-carbamoyl-3-chlorophenylboronic acid
• Synonyms: 4-(Aminocarbonyl)-3-chlorobenzeneboronic acid 96%; 4-CARBAMOYL-3-CHLOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 850589-52-5
• MDL Number: MFCD07363777
• PubChem SID: 162076861
• PubChem CID: 44119639

CALCULATED PROPERTIES

• Acid pKa: 8.524235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8084916
• LogD (pH = 7.4): 0.77760655
• Log P: 0.8089
• Molar Refractivity: 44.4867 cm^3
• Polarizability: 18.339567 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-158°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%