(4-butoxy-3-chlorophenyl)boronic acid

• ChemBase ID: 145044
• Molecular Formular: C10H14BClO3
• Molecular Mass: 228.48036
• Monoisotopic Mass: 228.07245239
• SMILES: B(c1ccc(c(c1)Cl)OCCCC)(O)O
• Canonical SMILES: CCCCOc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C10H14BClO3/c1-2-3-6-15-10-5-4-8(11(13)14)7-9(10)12/h4-5,7,13-14H,2-3,6H2,1H3
• InChIKey: AOKJNAVCTPBFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butoxy-3-chlorophenyl)boronic acid
• IUPAC Traditional name: 4-butoxy-3-chlorophenylboronic acid
• Synonyms: 4-Butoxy-3-chlorophenylboronic acid; 4-BUTOXY-3-CHLOROPHENYLBORONIC ACID; 4-丁氧基-3-氯苯基硼酸

Database IDs

• CAS Number: 480438-55-9
• MDL Number: MFCD04974064
• PubChem SID: 162239254; 24880178
• PubChem CID: 5201211

CALCULATED PROPERTIES

• Acid pKa: 8.787097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.112277
• LogD (pH = 7.4): 3.095138
• Log P: 3.1125
• Molar Refractivity: 55.7451 cm^3
• Polarizability: 23.475216 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151 °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%
• Linear Formula: H3C(CH2)3OC6H3(Cl)B(OH)2

DETAILS

Sigma Aldrich - 564435

Other Notes
Contains varying amounts of anhydride.
Packaging
1, 5 g in glass bottle