2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

• ChemBase ID: 12406
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-7-5-10(6-8-11)9-12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
• InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
• Synonyms: 4-(Dihydroxyborane)phenylacetic acid pinacol ester; 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenylacetic acid; Phenylacetic acid-4-boronic acid pinacol ester; 4-(Carboxymethyl)phenylboronic acid pinacol ester; 4-(CARBOXYMETHYL)PHENYLBORONIC ACID PINACOL ESTER; 2-(4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基乙酸; 苯乙酸-4-硼酸频哪醇酯; 4-(羧甲基)苯基硼酸频哪醇酯

Database IDs

• CAS Number: 797755-07-8
• MDL Number: MFCD04038755
• PubChem SID: 160975713
• PubChem CID: 3719002

CALCULATED PROPERTIES

• Acid pKa: 3.3757935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4157287
• LogD (pH = 7.4): 0.012739908
• Log P: 3.5313
• Molar Refractivity: 67.0207 cm^3
• Polarizability: 28.191978 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-170 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C14H19BO4

DETAILS

Sigma Aldrich - 718831

Packaging
1 g in glass bottle
250 mg in glass bottle