[3-chloro-4-(isocyanatomethyl)phenyl]boronic acid; propane

• ChemBase ID: 298215
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: B(c1ccc(c(c1)Cl)CN=C=O)(O)O.CCC
• Canonical SMILES: O=C=NCc1ccc(cc1Cl)B(O)O.CCC
• InChI: InChI=1S/C8H7BClNO3.C3H8/c10-8-3-7(9(13)14)2-1-6(8)4-11-5-12;1-3-2/h1-3,13-14H,4H2;3H2,1-2H3
• InChIKey: WHRCOGJHRKYHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(isocyanatomethyl)phenyl]boronic acid; propane
• IUPAC Traditional name: 3-chloro-4-(isocyanatomethyl)phenylboronic acid; propane
• Synonyms: 3-Chloro-4-(diethylcarbamoyl)phenylboronic acid; N,N-Diethyl 2-chloro-4-boronobenzamide; 3-Chloro-4-(diethylcarbamoyl)benzeneboronic acid; 3-氯-4-(二乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850589-48-9
• MDL Number: MFCD07363773
• PubChem SID: 180683746
• PubChem CID: 73995402

CALCULATED PROPERTIES

• Acid pKa: 8.644001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6735901
• LogD (pH = 7.4): 1.649946
• Log P: 1.6739
• Molar Refractivity: 47.3011 cm^3
• Polarizability: 19.654026 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°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%