2-bromo-4-chloroaniline

• ChemBase ID: 77581
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: Nc1c(cc(cc1)Cl)Br
• Canonical SMILES: Clc1ccc(c(c1)Br)N
• InChI: InChI=1S/C6H5BrClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
• InChIKey: SYTBIFURTZACKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloroaniline
• IUPAC Traditional name: 2-bromo-4-chloroaniline
• Synonyms: 2-Bromo-4-chloroaniline 99%; 2-Bromo-4-chloroaniline; 2-Bromo-4-chloroaniline; 2-溴-4-氯苯胺

Database IDs

• CAS Number: 873-38-1
• EC Number: 212-837-0
• MDL Number: MFCD00041313
• Beilstein Number: 2802563
• PubChem SID: 162042453; 24878767
• PubChem CID: 70110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5167964
• LogD (pH = 7.4): 2.5171132
• Log P: 2.5171173
• Molar Refractivity: 43.186 cm^3
• Polarizability: 16.235376 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68°C; 64-68 °C(lit.); 64-68°C
• Boiling Point: 127°C/20mm; 127°C/20mm
• Hydrophobicity(logP): 2.919

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33; 36/37/38
• Safety Statements: 26-36; 28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H373; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: BrC6H3(Cl)NH2

DETAILS

Sigma Aldrich - 544485

Packaging
25 g in glass bottle