3-[4-(dihydroxyboranyl)phenyl]propanoic acid

• ChemBase ID: 76489
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1ccc(cc1)CCC(=O)O)(O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H11BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5,13-14H,3,6H2,(H,11,12)
• InChIKey: VPSARXNVXCRDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• Synonyms: 3-(4-Boronophenyl)propionic acid; 4-(2-Carboxyethyl)phenylboronic acid; 4-(2-Carboxyethyl)benzeneboronic acid; 4-(2-CARBOXYETHYL)PHENYLBORONIC ACID; 4-(2-Carboxyethyl)benzeneboronic acid; 4-(2-羧基乙基)苯硼酸

Database IDs

• CAS Number: 166316-48-9
• MDL Number: MFCD01318119
• Beilstein Number: 9198524
• PubChem SID: 162041393
• PubChem CID: 3863484

CALCULATED PROPERTIES

• Acid pKa: 3.83912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.303457E-4
• LogD (pH = 7.4): -1.6676527
• Log P: 1.667
• Molar Refractivity: 46.5121 cm^3
• Polarizability: 19.591076 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%