[3-(cyclopropylmethoxy)phenyl]boronic acid

• ChemBase ID: 91469
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: O(c1cc(ccc1)B(O)O)CC1CC1
• Canonical SMILES: OB(c1cccc(c1)OCC1CC1)O
• InChI: InChI=1S/C10H13BO3/c12-11(13)9-2-1-3-10(6-9)14-7-8-4-5-8/h1-3,6,8,12-13H,4-5,7H2
• InChIKey: JKQCWRCXYIUCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopropylmethoxy)phenylboronic acid
• Synonyms: 3-(Cyclopropylmethoxy)benzeneboronic acid; 3-(CYCLOPROPYLMETHOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 411229-76-0
• MDL Number: MFCD04039016
• PubChem SID: 162078168
• PubChem CID: 4198747

CALCULATED PROPERTIES

• Acid pKa: 8.655391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.096698
• LogD (pH = 7.4): 2.0736496
• Log P: 2.097
• Molar Refractivity: 49.0087 cm^3
• Polarizability: 20.845213 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%