[3-chloro-4-(2-formamidopropyl)phenyl]boronic acid

• ChemBase ID: 298300
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: B(c1ccc(c(c1)Cl)CC(C)NC=O)(O)O
• Canonical SMILES: O=CNC(Cc1ccc(cc1Cl)B(O)O)C
• InChI: InChI=1S/C10H13BClNO3/c1-7(13-6-14)4-8-2-3-9(11(15)16)5-10(8)12/h2-3,5-7,15-16H,4H2,1H3,(H,13,14)
• InChIKey: JQEAGDCRDZXCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(2-formamidopropyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(2-formamidopropyl)phenylboronic acid
• Synonyms: 3-Chloro-4-(isopropylcarbamoyl)phenylboronic acid; N-Isopropyl 4-borono-2-chlorobenzamide; 3-Chloro-4-(isopropylcarbamoyl)benzeneboronic acid; 3-氯-4-(异丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 1034102-06-1
• MDL Number: MFCD07363768
• PubChem SID: 180683831
• PubChem CID: 73995467

CALCULATED PROPERTIES

• Acid pKa: 8.648007
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6646928
• LogD (pH = 7.4): 1.64126
• Log P: 1.665
• Molar Refractivity: 58.0088 cm^3
• Polarizability: 24.010185 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-190°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%