diphenylmethanaminium chloride

• ChemBase ID: 301909
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: c1ccc(cc1)C(c1ccccc1)[NH3+].[Cl-]
• Canonical SMILES: [NH3+]C(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C13H13N.ClH/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H,14H2;1H
• InChIKey: CIHWJRSPVJBHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylmethanaminium chloride
• IUPAC Traditional name: diphenylmethanaminium chloride
• Synonyms: Aminodiphenylmethane hydrochloride; Benzhydrylamine hydrochloride; 二苯甲基胺.盐酸盐

Database IDs

• CAS Number: 5267-34-5
• EC Number: 226-084-0
• MDL Number: MFCD00013023
• Beilstein Number: 3914818
• Merck Index: 141076

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.03581461
• LogD (pH = 7.4): 1.2365433
• Log P: 2.8832545
• Molar Refractivity: 70.107 cm^3
• Polarizability: 23.296108 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 298°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

REFERENCES

• Can be used as a protected form of ammonia in a practical synthesis of azetidine, suitable for use on a multi-kilo scale: Synth. Commun., 18, 205 (1988):