4,6-dibromo-2,3-dichloroaniline

• ChemBase ID: 81122
• Molecular Formular: C6H3Br2Cl2N
• Molecular Mass: 319.80872
• Monoisotopic Mass: 316.80092846
• SMILES: Clc1c(c(cc(c1N)Br)Br)Cl
• Canonical SMILES: Nc1c(Br)cc(c(c1Cl)Cl)Br
• InChI: InChI=1S/C6H3Br2Cl2N/c7-2-1-3(8)6(11)5(10)4(2)9/h1H,11H2
• InChIKey: IPWGDMQXLGFBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromo-2,3-dichloroaniline
• IUPAC Traditional name: 4,6-dibromo-2,3-dichloroaniline
• Synonyms: 4,6-Dibromo-2,3-dichloroaniline; 4,6-Dibromo-2,3-dichloroaniline; 4,6-二溴-2,3-二氯苯胺

Database IDs

• CAS Number: 113571-15-6
• MDL Number: MFCD00052815
• PubChem SID: 24880489; 162068241
• PubChem CID: 2776953

CALCULATED PROPERTIES

• Acid pKa: 17.754143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8899038
• LogD (pH = 7.4): 3.8899143
• Log P: 3.8899145
• Molar Refractivity: 55.6136 cm^3
• Polarizability: 21.426516 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C(lit.); 96-98°C; 96-98°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: HC6Cl2Br2NH2

DETAILS

Sigma Aldrich - 569259

Packaging
1, 5 g in glass bottle