(3,5-dimethyl-4-propoxyphenyl)boronic acid

• ChemBase ID: 32766
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: c1(cc(c(c(c1)C)OCCC)C)B(O)O
• Canonical SMILES: CCCOc1c(C)cc(cc1C)B(O)O
• InChI: InChI=1S/C11H17BO3/c1-4-5-15-11-8(2)6-10(12(13)14)7-9(11)3/h6-7,13-14H,4-5H2,1-3H3
• InChIKey: ISUPZUFVQLUFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-4-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3,5-dimethyl-4-propoxyphenylboronic acid
• Synonyms: 3,5-Dimethyl-4-propoxyphenylboronic acid; 3,5-Dimethyl-4-propoxyphenylboronic acid; 4-Propoxy-3,5-dimethylbenzeneboronic acid; 3,5-二甲基-4-丙氧基苯硼酸

Database IDs

• CAS Number: 357611-51-9
• MDL Number: MFCD05865178
• PubChem SID: 160996073; 24881722
• PubChem CID: 16217512

CALCULATED PROPERTIES

• Acid pKa: 8.91837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.132435
• LogD (pH = 7.4): 3.1197007
• Log P: 3.1326
• Molar Refractivity: 56.4217 cm^3
• Polarizability: 23.262108 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C; 182-187 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H17BO3

DETAILS

Sigma Aldrich - 597848

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle