(3-{2-[(4-chloronaphthalen-1-yl)oxy]ethyl}phenyl)boronic acid

• ChemBase ID: 141036
• Molecular Formular: C18H16BClO3
• Molecular Mass: 326.58184
• Monoisotopic Mass: 326.08810245
• SMILES: B(c1cccc(c1)CCOc1ccc(c2c1cccc2)Cl)(O)O
• Canonical SMILES: OB(c1cccc(c1)CCOc1ccc(c2c1cccc2)Cl)O
• InChI: InChI=1S/C18H16BClO3/c20-17-8-9-18(16-7-2-1-6-15(16)17)23-11-10-13-4-3-5-14(12-13)19(21)22/h1-9,12,21-22H,10-11H2
• InChIKey: GWHYATBGYANRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[(4-chloronaphthalen-1-yl)oxy]ethyl}phenyl)boronic acid
• IUPAC Traditional name: 3-{2-[(4-chloronaphthalen-1-yl)oxy]ethyl}phenylboronic acid
• Synonyms: 3-[(4′-Chloro-1-naphthyloxy)methyl]phenylboronic acid; 3-[(4′-氯-1-萘氧基)甲基]苯基硼酸

Database IDs

• CAS Number: 1257648-77-3
• PubChem SID: 162235272
• PubChem CID: 71310557

CALCULATED PROPERTIES

• Acid pKa: 8.761172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9353633
• LogD (pH = 7.4): 4.9171925
• Log P: 4.9356
• Molar Refractivity: 87.6893 cm^3
• Polarizability: 36.79532 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-204 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C17H14BClO3

DETAILS

Sigma Aldrich - 698326

Application
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle