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

• ChemBase ID: 91899
• Molecular Formular: C9H8ClN5
• Molecular Mass: 221.64632
• Monoisotopic Mass: 221.04682296
• SMILES: n1c(nc(nc1N)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(N)nc(n1)N
• InChI: InChI=1S/C9H8ClN5/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: ZHMAVICRSKFCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 4'-chlorobenzoguanamine
• Synonyms: 6-(4-Chlorophenyl)-1,3,5-triazine-2,4-diamine; 6-(4-Chlorophenyl)-2,4-diamino-1,3,5-triazine 97%; 2,4-Diamino-6-(4-chlorophenyl)-1,3,5-triazine; 2,4-二氨基-6-(4-氯苯基)-1,3,5-三嗪

Database IDs

• CAS Number: 4514-53-8
• MDL Number: MFCD00124382
• PubChem SID: 162078597; 24881376
• PubChem CID: 20612

CALCULATED PROPERTIES

• Acid pKa: 15.623685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7835556
• LogD (pH = 7.4): 2.3913503
• Log P: 2.4089885
• Molar Refractivity: 72.0303 cm^3
• Polarizability: 22.086298 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252 °C(lit.); 250-252°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• 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): C9H8ClN5

DETAILS

Sigma Aldrich - 592188

Packaging
1 g in glass bottle