1-bromo-4-chlorobenzene

• ChemBase ID: 78499
• Molecular Formular: C6H4BrCl
• Molecular Mass: 191.45296
• Monoisotopic Mass: 189.91848981
• SMILES: Clc1ccc(cc1)Br
• Canonical SMILES: Clc1ccc(cc1)Br
• InChI: InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
• InChIKey: NHDODQWIKUYWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chlorobenzene
• IUPAC Traditional name: bromochlorobenzene
• Synonyms: 1-Bromo-4-chlorobenzene; 1-Bromo-4-chlorobenzene; 1-Bromo-4-chlorobenzene; 4-Chlorobromobenzene 98+%; 4-Bromochlorobenzene; 1-溴-4-氯苯

Database IDs

• CAS Number: 106-39-8
• EC Number: 203-392-3
• MDL Number: MFCD00000600
• Beilstein Number: 1099014
• PubChem SID: 24867832; 162043265; 24891893; 24850172
• PubChem CID: 7806

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.346043
• LogD (pH = 7.4): 3.346043
• Log P: 3.346043
• Molar Refractivity: 38.4856 cm^3
• Polarizability: 15.061886 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C; 63-67°C; 64-67 °C; 64-67 °C(lit.)
• Boiling Point: 196 °C(lit.); 196°C; 196°C
• Flash Point: >100°C; >100°C(212°F)
• Density: 1.651

Safety Information

• Storage Warning: Irritant/Light Sensitive/Hygroscopic/Store under Argon
• RTECS: CY9006000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 98+%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: BrC6H4Cl

DETAILS

Sigma Aldrich - B60428

Packaging
1 kg in poly bottle
100, 500 g in poly bottle
5 g in glass bottle