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

• ChemBase ID: 100742
• Molecular Formular: C6H6BrFN2
• Molecular Mass: 205.0276432
• Monoisotopic Mass: 203.96983842
• SMILES: Nc1cc(c(cc1N)F)Br
• Canonical SMILES: Nc1cc(Br)c(cc1N)F
• InChI: InChI=1S/C6H6BrFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
• InChIKey: NDXWAQNAHFBGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-5-fluorobenzene-1,2-diamine
• Synonyms: 4-Bromo-5-fluorophenylene-1,2-diamine; 4-Bromo-1,2-diamino-5-fluorobenzene; 4-Bromo-5-fluorobenzene-1,2-diamine 97%; 4-bromo-5-fluorobenzene-1,2-diamine

Database IDs

• CAS Number: 153505-37-4
• MDL Number: MFCD08458150
• PubChem SID: 162087451
• PubChem CID: 19958560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2254785
• LogD (pH = 7.4): 1.2268312
• Log P: 1.2268485
• Molar Refractivity: 43.298 cm^3
• Polarizability: 15.310761 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 107°C
• Hydrophobicity(logP): 1.585

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95%