(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

• ChemBase ID: 2235
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: B(O)(O)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
• InChIKey: IEMLKNHGGSYOMP-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid; 3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: C9H9BO4; 3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid; (2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• Synonyms: 4-(Carboxyvin-2-Yl)Phenylboronic Acid; 4-Boronocinnamic acid; 4-(E-2-Carboxyvinyl)benzeneboronic acid 96%; 4-(2-Carboxy-(E)-ethenyl)benzeneboronic acid; 4-(E-2-Carboxyvinyl)phenylboronic acid; 4-(trans-2-Carboxyvinyl)phenylboronic acid; 4-(trans-2-Carboxyvinyl)phenylboronic acid; 4-(trans-2-Carboxyvinyl)benzeneboronic acid; 4-(2-Carboxyvinyl)benzeneboronic acid; 4-(E-2-羧基乙烯基)苯基硼酸; 4-(反式-2-羧基乙烯基)苯基硼酸; 4-(反式-2-羧基乙烯基)苯硼酸; 4-(2-羧基乙烯)苯硼酸

Database IDs

• CAS Number: 159896-15-8; 151169-68-5
• MDL Number: MFCD01075704
• Beilstein Number: 9196727
• PubChem SID: 46506817; 160965688
• PubChem CID: 5288001

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6644742
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1584117
• LogD (pH = 7.4): -1.429611
• Log P: 1.9943
• Molar Refractivity: 47.6054 cm^3
• Polarizability: 19.41525 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -2.97
• Solubility (Water): 2.08e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 187-193 °C; 222-224°C; 222-224°C; ca 190-196°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C9H9BO4

DETAILS

DrugBank - DB02503

Drug information: experimental

Sigma Aldrich - 720569

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of nickel thiocyanate pyridylphenylpropenate polymeric complex