(3-formyl-5-propoxyphenyl)boronic acid

• ChemBase ID: 140534
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1cc(cc(c1)OCCC)C=O)(O)O
• Canonical SMILES: CCCOc1cc(C=O)cc(c1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-2-3-15-10-5-8(7-12)4-9(6-10)11(13)14/h4-7,13-14H,2-3H2,1H3
• InChIKey: MPQVVDQADAGQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-5-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-formyl-5-propoxyphenylboronic acid
• Synonyms: 3-Formyl-5-propoxyphenylboronic acid; 3-Butoxy-5-formylphenylboronic acid; (3-Formyl-5-propoxyphenyl)boronic acid; 3-甲酰基-5-丙氧基苯基硼酸; 3-丁氧基-5-甲酰基苯基硼酸

Database IDs

• CAS Number: 871125-80-3
• MDL Number: MFCD07784397
• PubChem SID: 24884870; 162234778; 24884303
• PubChem CID: 16218059

CALCULATED PROPERTIES

• Acid pKa: 8.533837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8733007
• LogD (pH = 7.4): 1.8430679
• Log P: 1.8737
• Molar Refractivity: 52.9233 cm^3
• Polarizability: 21.638735 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-196 °C; 93-97 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Linear Formula: (CH3CH2CH2CH2O)C6H3(CHO)B(OH)2
• Empirical Formula (Hill Notation): C10H13BO4

DETAILS

Sigma Aldrich - 666904

General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 657638

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