(2-butoxy-5-chlorophenyl)boronic acid

• ChemBase ID: 135820
• Molecular Formular: C10H14BClO3
• Molecular Mass: 228.48036
• Monoisotopic Mass: 228.07245239
• SMILES: B(c1cc(ccc1OCCCC)Cl)(O)O
• Canonical SMILES: CCCCOc1ccc(cc1B(O)O)Cl
• InChI: InChI=1S/C10H14BClO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7,13-14H,2-3,6H2,1H3
• InChIKey: GGIBHUXEZCJVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butoxy-5-chlorophenyl)boronic acid
• IUPAC Traditional name: 2-butoxy-5-chlorophenylboronic acid
• Synonyms: 2-Butoxy-5-chlorophenylboronic acid; 2-丁氧基-5-氯苯基硼酸

Database IDs

• CAS Number: 352534-88-4
• MDL Number: MFCD08276746
• PubChem SID: 24878616; 162230091
• PubChem CID: 16217054

CALCULATED PROPERTIES

• Acid pKa: 8.310774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1118326
• LogD (pH = 7.4): 3.0624454
• Log P: 3.1125
• Molar Refractivity: 55.7451 cm^3
• Polarizability: 23.451283 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C10H14BClO3

DETAILS

Sigma Aldrich - 542563

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