1,3-diphenylguanidine

• ChemBase ID: 121858
• Molecular Formular: C13H13N3
• Molecular Mass: 211.26242
• Monoisotopic Mass: 211.11094743
• SMILES: C(=N)(Nc1ccccc1)Nc1ccccc1
• Canonical SMILES: N=C(Nc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
• InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylguanidine
• IUPAC Traditional name: N,N'-diphenylguanidine
• Synonyms: 1,3-diphenylguanidine; 1,3-Diphenylguanidine; 1,3-Diphenylguanidine, primary standard; N,N'-Diphenylguanidine; Melaniline; 二苯胍; 1,3-联苯基胍, 基准物; 1,3-联苯基胍

Database IDs

• CAS Number: 102-06-7
• EC Number: 203-002-1
• MDL Number: MFCD00001758
• Beilstein Number: 1875653
• Merck Index: 143324
• PubChem SID: 162216211; 24893619; 24866918; 24866919
• PubChem CID: 7594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7302939
• LogD (pH = 7.4): 1.2790502
• Log P: 3.1313167
• Molar Refractivity: 78.5248 cm^3
• Polarizability: 24.788395 Å^3
• Polar Surface Area: 47.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in alcohol, chloroform, hot benzene, hot toluene, and dilute mineral acids
• Apperance: Powder
• Melting Point: 146-148 °C; 146-148 °C(lit.); 146-150°C; 148-150°C; 149-150 °C
• Boiling Point: >170°C dec.; 170°C dec.
• Flash Point: 170°C(338°F)
• Density: 1.130

Safety Information

• RTECS: MF0875000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-51/53-62; 22-36/37/38-62-51/53
• Safety Statements: 2-26-36/37/39-61; 26-36/37/39-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H361f-H411; H361-H302-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P281-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, 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 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)rat ... Grin2a(24409), Scnn1g(24768)

Product Information

• Purity: ≥98.0% (NT); ≥99.5% (HPLC); 97%; 99+%
• Grade: analytical standard (for titrimetry); purum
• Linear Formula: (C6H5NH)2C=NH

DETAILS

Sigma Aldrich - D207756

Packaging
500 g in poly bottle