ammonium tetrakis(3-chlorophenyl)boranuide

• ChemBase ID: 138353
• Molecular Formular: C24H20BCl4N
• Molecular Mass: 475.0453
• Monoisotopic Mass: 473.04429077
• SMILES: [B-](c1cccc(c1)Cl)(c1cccc(c1)Cl)(c1cccc(c1)Cl)c1cccc(c1)Cl.[NH4+]
• Canonical SMILES: Clc1cccc(c1)[B-](c1cccc(c1)Cl)(c1cccc(c1)Cl)c1cccc(c1)Cl.[NH4+]
• InChI: InChI=1S/C24H16BCl4.H3N/c26-21-9-1-5-17(13-21)25(18-6-2-10-22(27)14-18,19-7-3-11-23(28)15-19)20-8-4-12-24(29)16-20;/h1-16H;1H3/q-1;/p+1
• InChIKey: HHCOTFCLANQJRT-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium tetrakis(3-chlorophenyl)boranuide
• IUPAC Traditional name: ammonium tetrakis(3-chlorophenyl)boranuide
• Synonyms: Ammonium tetrakis(3-chlorophenyl)borate; 四(3-氯苯基)硼酸铵

Database IDs

• CAS Number: 54512-39-9
• MDL Number: MFCD01321233
• PubChem SID: 162232609; 24869068
• PubChem CID: 16212973

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.9808
• LogD (pH = 7.4): 7.9808
• Log P: 7.9808
• Molar Refractivity: 121.1164 cm^3
• Polarizability: 48.98278 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 199-203 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Impurities: 1 wt. % ethyl alcohol
• Linear Formula: NH4B(C6H4Cl)4