3-bromo-4-chloroaniline

• ChemBase ID: 236391
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(cc(N)ccc1Cl)Br
• Canonical SMILES: Nc1ccc(c(c1)Br)Cl
• InChI: InChI=1S/C6H5BrClN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
• InChIKey: FVZODFVCIDBDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloroaniline
• IUPAC Traditional name: 3-bromo-4-chloroaniline
• Synonyms: 3-bromo-4-chloroaniline; 3-Bromo-4-chloroaniline; 3-溴4-氯苯胺

Database IDs

• CAS Number: 823-54-1
• MDL Number: MFCD00173905
• PubChem SID: 164292301
• PubChem CID: 12843722

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.516141
• LogD (pH = 7.4): 2.5171049
• Log P: 2.5171173
• Molar Refractivity: 43.186 cm^3
• Polarizability: 16.244896 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.729

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H373
• GHS Precautionary statements: P260-P261-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%