3-bromo-5-fluorobenzene-1,2-diamine

• ChemBase ID: 96920
• Molecular Formular: C6H6BrFN2
• Molecular Mass: 205.0276432
• Monoisotopic Mass: 203.96983842
• SMILES: Nc1c(c(cc(c1)F)Br)N
• Canonical SMILES: Fc1cc(N)c(c(c1)Br)N
• InChI: InChI=1S/C6H6BrFN2/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,9-10H2
• InChIKey: VCINLTLIJKUOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 3-bromo-5-fluorobenzene-1,2-diamine
• Synonyms: 3-Bromo-5-fluoro-1,2-phenylenediamine; 3-Bromo-1,2-diamino-5-fluorobenzene; 3-Bromo-1,2-diamino-5-fluorobenzene; 3-Bromo-5-fluorophenylene-1,2-diamine; 3-Bromo-5-fluorobenzene-1,2-diamine 97%

Database IDs

• CAS Number: 115440-10-3
• MDL Number: MFCD08741398
• PubChem SID: 162083564
• PubChem CID: 14029989

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.226186
• LogD (pH = 7.4): 1.2268401
• Log P: 1.2268485
• Molar Refractivity: 43.298 cm^3
• Polarizability: 15.308878 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70.3-70.6°C; 70-75 °C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6BrFN2

DETAILS

Sigma Aldrich - 741531

Packaging
1 g in glass bottle