(2-propoxyphenyl)boronic acid

• ChemBase ID: 91509
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: O(c1c(cccc1)B(O)O)CCC
• Canonical SMILES: CCCOc1ccccc1B(O)O
• InChI: InChI=1S/C9H13BO3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6,11-12H,2,7H2,1H3
• InChIKey: ZDPMWYOVDLDQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2-propoxyphenylboronic acid
• Synonyms: 1-Borono-2-propoxybenzene; 2-Boronophenyl propyl ether; 2-Propoxybenzeneboronic acid; 2-Propoxyphenylboronic acid; 2-PROPOXYPHENYLBORONIC ACID; 2-丙氧基苯基硼酸

Database IDs

• CAS Number: 134896-34-7
• MDL Number: MFCD03427191
• PubChem SID: 24879692; 162078208
• PubChem CID: 4219796

CALCULATED PROPERTIES

• Acid pKa: 8.419976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.197681
• LogD (pH = 7.4): 2.1587884
• Log P: 2.1982
• Molar Refractivity: 46.3393 cm^3
• Polarizability: 19.733555 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.); 65-69°C

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: C6H4(OCH2CH2CH3)B(OH)2

DETAILS

Sigma Aldrich - 557722

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