4-bromobenzene-1,3-diamine dihydrochloride

• ChemBase ID: 140856
• Molecular Formular: C6H9BrCl2N2
• Molecular Mass: 259.95906
• Monoisotopic Mass: 257.93261566
• SMILES: c1cc(c(cc1N)N)Br.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)N)Br.Cl.Cl
• InChI: InChI=1S/C6H7BrN2.2ClH/c7-5-2-1-4(8)3-6(5)9;;/h1-3H,8-9H2;2*1H
• InChIKey: ZPKHWILDPAREBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,3-diamine dihydrochloride
• IUPAC Traditional name: 4-bromobenzene-1,3-diamine dihydrochloride
• Synonyms: 4-Bromobenzene-1,3-diamine dihydrochloride; 4-溴苯-1,3-二胺二盐酸盐

Database IDs

• CAS Number: 1049728-71-3
• MDL Number: MFCD09265111
• PubChem SID: 24885404; 162235094
• PubChem CID: 16218326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0413475
• LogD (pH = 7.4): 1.0835804
• Log P: 1.0841465
• Molar Refractivity: 43.0816 cm^3
• Polarizability: 15.443049 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-160 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-43
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H7BrN2 · 2HCl

DETAILS

Sigma Aldrich - 677906

Packaging
1 g in glass bottle