[5-chloro-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 142229
• Molecular Formular: C9H12BClO3
• Molecular Mass: 214.45378
• Monoisotopic Mass: 214.05680232
• SMILES: B(c1cc(ccc1OC(C)C)Cl)(O)O
• Canonical SMILES: CC(Oc1ccc(cc1B(O)O)Cl)C
• InChI: InChI=1S/C9H12BClO3/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6,12-13H,1-2H3
• InChIKey: FGRYIHCKXSSLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 5-chloro-2-isopropoxyphenylboronic acid
• Synonyms: 5-Chloro-2-isopropoxyphenylboronic acid; 5-CHLORO-2-ISOPROPOXYPHENYLBORONIC ACID; 5-氯-2-异丙氧基苯基硼酸

Database IDs

• CAS Number: 352534-87-3
• MDL Number: MFCD06411283
• PubChem SID: 24878615; 162236459
• PubChem CID: 16217053

CALCULATED PROPERTIES

• Acid pKa: 8.308027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6600285
• LogD (pH = 7.4): 2.6103456
• Log P: 2.6607
• Molar Refractivity: 51.0389 cm^3
• Polarizability: 21.616817 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103 °C(lit.)

Safety Information

• 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 - 542555

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