1,3-bis(2-methylphenyl)guanidine

• ChemBase ID: 103965
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: Cc1c(NC(=N)Nc2c(C)cccc2)cccc1
• Canonical SMILES: N=C(Nc1ccccc1C)Nc1ccccc1C
• InChI: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
• InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-methylphenyl)guanidine
• IUPAC Traditional name: ditolylguanidine
• Synonyms: DTG; 1,3-Di-o-tolylguanidine; 1,3-Di-o-tolylguanidine; 1,3-DI(2-TOLYL)GUANIDINE; 1,3-Di-o-tolylguanidine; 1,3-二邻甲苯胍; 1,3-二-邻-甲苯基胍

Database IDs

• CAS Number: 97-39-2
• EC Number: 202-577-6
• MDL Number: MFCD00008513
• PubChem SID: 162091495; 24852467
• PubChem CID: 7333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7556194
• LogD (pH = 7.4): 2.2711859
• Log P: 4.1581593
• Molar Refractivity: 88.6072 cm^3
• Polarizability: 28.321169 Å^3
• Polar Surface Area: 47.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178 °C(lit.); 176-178°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MF1400000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22; 25-36/37/38-43; R:22
• Safety Statements: 24-26-37-45; 26-36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H317-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: human ... EBP(10682)

Product Information

• Purity: 95+%; 99%
• Linear Formula: (CH3C6H4NH)2C(=NH)

DETAILS

Sigma Aldrich - 207713

Frequently Asked Questions
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Packaging
5, 100 g in glass bottle