2-bromo-4,6-dichloroaniline

• ChemBase ID: 74317
• Molecular Formular: C6H4BrCl2N
• Molecular Mass: 240.91266
• Monoisotopic Mass: 238.89041649
• SMILES: Nc1c(cc(cc1Cl)Cl)Br
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Br)N
• InChI: InChI=1S/C6H4BrCl2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
• InChIKey: DTPADCOGQUOGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-dichloroaniline
• IUPAC Traditional name: 2-bromo-4,6-dichloroaniline
• Synonyms: 2-Bromo-4,6-dichloroaniline; 2-Bromo-4,6-dichloroaniline; 2-Bromo-4,6-dichloroaniline 98%; 2-溴-4,6-二氯苯胺

Database IDs

• CAS Number: 697-86-9
• MDL Number: MFCD00040936
• Beilstein Number: 2089686
• PubChem SID: 24877626; 162039236
• PubChem CID: 2756901

CALCULATED PROPERTIES

• Acid pKa: 18.204891
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1211457
• LogD (pH = 7.4): 3.1211617
• Log P: 3.121162
• Molar Refractivity: 47.9908 cm^3
• Polarizability: 18.233627 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 78-83°C; 81-83 °C(lit.)
• Boiling Point: 273°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 98+%
• Linear Formula: BrC6H2(Cl)2NH2

DETAILS

Sigma Aldrich - 528919

Packaging
25, 100 g in glass bottle