2-bromo-1,3-dichlorobenzene

• ChemBase ID: 76546
• Molecular Formular: C6H3BrCl2
• Molecular Mass: 225.89802
• Monoisotopic Mass: 223.87951746
• SMILES: Brc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1Br)Cl
• InChI: InChI=1S/C6H3BrCl2/c7-6-4(8)2-1-3-5(6)9/h1-3H
• InChIKey: UWOIDOQAQPUVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-dichlorobenzene
• IUPAC Traditional name: 1-bromo-2,6-dichlorobenzene
• Synonyms: 1-Bromo-2,6-dichlorobenzene; 2-Bromo-1,3-dichlorobenzene; 2-bromo-1,3-dichlorobenzene; 2,6-Dichlorobromobenzene; 1-Bromo-2,6-dichlorobenzene; 1-Bromo-2,6-dichlorobenzene; 2-溴-1,3-二氯苯; 1-溴-2,6-二氯苯

Database IDs

• CAS Number: 19393-92-1
• EC Number: 243-018-6
• MDL Number: MFCD00000574
• Beilstein Number: 1681054
• PubChem SID: 162041450; 24849883
• PubChem CID: 29568

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9500878
• LogD (pH = 7.4): 3.9500878
• Log P: 3.9500878
• Molar Refractivity: 43.2904 cm^3
• Polarizability: 17.083834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62°C; 59-64°C; 61 - 64°C; 61-64 °C(lit.)
• Boiling Point: 241-243°C; 241-243°C; 242 °C/765 mmHg(lit.)
• Flash Point: >100°C; >100°C(212°F)
• Hydrophobicity(logP): 4.151

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 95%; 97%; 99%
• Linear Formula: BrC6H3Cl2

DETAILS

Sigma Aldrich - 160652

Packaging
25 g in poly bottle