{3-chloro-4-[(formyloxy)methyl]phenyl}boronic acid

• ChemBase ID: 298399
• Molecular Formular: C8H8BClO4
• Molecular Mass: 214.41072
• Monoisotopic Mass: 214.02041682
• SMILES: B(c1ccc(c(c1)Cl)COC=O)(O)O
• Canonical SMILES: O=COCc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C8H8BClO4/c10-8-3-7(9(12)13)2-1-6(8)4-14-5-11/h1-3,5,12-13H,4H2
• InChIKey: DSGUBEYZBBPAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(formyloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-[(formyloxy)methyl]phenylboronic acid
• Synonyms: 3-Chloro-4-(methoxycarbonyl)phenylboronic acid; Methyl 4-borono-2-chlorobenzoate; 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid; 3-氯-4-(甲氧基羰基)苯硼酸

Database IDs

• CAS Number: 603122-82-3
• MDL Number: MFCD06659874
• PubChem SID: 180683930
• PubChem CID: 73995558

CALCULATED PROPERTIES

• Acid pKa: 8.6431465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6498895
• LogD (pH = 7.4): 1.6262001
• Log P: 1.6502
• Molar Refractivity: 46.8852 cm^3
• Polarizability: 19.93339 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178°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: 97%