1-bromo-2,4-dichlorobenzene

• ChemBase ID: 6544
• Molecular Formular: C6H3BrCl2
• Molecular Mass: 225.89802
• Monoisotopic Mass: 223.87951746
• SMILES: c1(Cl)c(Br)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C6H3BrCl2/c7-5-2-1-4(8)3-6(5)9/h1-3H
• InChIKey: ISHYFWKKWKXXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-dichlorobenzene
• IUPAC Traditional name: 1-bromo-2,4-dichlorobenzene
• Synonyms: 2,4-Dichlorobromobenzene; 1-Bromo-2,4-dichlorobenzene; 1-Bromo-2,4-dichlorobenzene; 2,4-Dichlorobromobenzene; 1-溴-2,4-二氯苯

Database IDs

• CAS Number: 1193-72-2
• EC Number: 214-778-6
• MDL Number: MFCD00018333
• Beilstein Number: 1635733
• PubChem SID: 24878768; 160969851
• PubChem CID: 70947

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: 17.068243 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-27°C; 26-27°C; 26-30 °C(lit.); 26-30°C
• Boiling Point: 235°C; 235°C; 83°C/4mm
• Flash Point: 208.4 °F; 98 °C; 98°C
• Density: 1.890

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: BrC6H3Cl2

DETAILS

Sigma Aldrich - 544493

Packaging
25 g in glass bottle