(3-chloro-4-propoxyphenyl)boronic acid

• ChemBase ID: 80620
• Molecular Formular: C9H12BClO3
• Molecular Mass: 214.45378
• Monoisotopic Mass: 214.05680232
• SMILES: B(c1cc(c(cc1)OCCC)Cl)(O)O
• Canonical SMILES: CCCOc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C9H12BClO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6,12-13H,2,5H2,1H3
• InChIKey: IDDBWHWERWCIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4-propoxyphenylboronic acid
• Synonyms: 3-Chloro-4-propoxybenzeneboronic acid; 3-Chloro-4-propoxyphenylboronic acid; 3-CHLORO-4-PROPOXYPHENYLBORONIC ACID; 3-氯-4-丙氧基苯硼酸

Database IDs

• CAS Number: 480438-57-1
• MDL Number: MFCD03701555
• PubChem SID: 24880180; 162067740
• PubChem CID: 3504955

CALCULATED PROPERTIES

• Acid pKa: 8.787105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.715977
• LogD (pH = 7.4): 2.6988382
• Log P: 2.7162
• Molar Refractivity: 51.1441 cm^3
• Polarizability: 21.640684 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-148 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12BClO3

DETAILS

Sigma Aldrich - 564451

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle