6-(4-bromophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 139534
• Molecular Formular: C9H8BrN5
• Molecular Mass: 266.09732
• Monoisotopic Mass: 264.99630728
• SMILES: c1cc(ccc1c1nc(nc(n1)N)N)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc(N)nc(n1)N
• InChI: InChI=1S/C9H8BrN5/c10-6-3-1-5(2-4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)
• InChIKey: IFTSWIQNKJOSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(4-bromophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 2,4-Diamino-6-(4-bromophenyl)-1,3,5-triazine; 2,4-二氨基-6-(4-溴苯基)-1,3,5-三嗪

Database IDs

• CAS Number: 30508-74-8
• MDL Number: MFCD00450465
• PubChem SID: 162233782; 24881679
• PubChem CID: 746710

CALCULATED PROPERTIES

• Acid pKa: 15.622969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9959308
• LogD (pH = 7.4): 2.599196
• Log P: 2.6165462
• Molar Refractivity: 74.8483 cm^3
• Polarizability: 23.022371 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264-268 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8BrN5

DETAILS

Sigma Aldrich - 597244

Packaging
1 g in glass bottle