(3-aminophenyl)boronic acid hydrochloride

• ChemBase ID: 32769
• Molecular Formular: C6H9BClNO2
• Molecular Mass: 173.40516
• Monoisotopic Mass: 173.04148661
• SMILES: B(c1cc(N)ccc1)(O)O.Cl
• Canonical SMILES: Nc1cccc(c1)B(O)O.Cl
• InChI: InChI=1S/C6H8BNO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H
• InChIKey: QBMHZZHJIBUPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminophenyl)boronic acid hydrochloride
• IUPAC Traditional name: M-aminophenylboronic acid hydrochloride
• Synonyms: 3-Aminobenzeneboronic acid hydrochloride; (m-Aminophenyl)boronic acid hydrochloride; 3-Aminobenzeneboronic acid hydrochloride; 3-Aminophenylboronic acid hydrochloride; 3-Aminophenylboronic acid hydrochloride; 3-Aminophenylboronic acid hydrochloride; 3-Aminobenzeneboronic acid hydrochloride; (3-Aminophenyl)boronic acid hydrochloride; 间氨基苯硼酸 盐酸盐; 3-氨基苯硼酸 盐酸盐; 3-氨基苯硼酸盐酸盐

Database IDs

• CAS Number: 1256355-23-3; 85006-23-1
• EC Number: 285-052-4
• MDL Number: MFCD00191748
• PubChem SID: 160996076; 24865547
• PubChem CID: 2763241

CALCULATED PROPERTIES

• Acid pKa: 8.787966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.85456467
• LogD (pH = 7.4): 0.8392484
• Log P: 0.8566
• Molar Refractivity: 35.3039 cm^3
• Polarizability: 14.672286 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NC6H4B(OH)2 · HCl

DETAILS

Sigma Aldrich - 410705

Packaging
1, 5 g in glass bottle