1-bromo-2,3,5-trichlorobenzene

• ChemBase ID: 151349
• Molecular Formular: C6H2BrCl3
• Molecular Mass: 260.34308
• Monoisotopic Mass: 257.8405451
• SMILES: c1c(cc(c(c1Cl)Cl)Br)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Br)Cl
• InChI: InChI=1S/C6H2BrCl3/c7-4-1-3(8)2-5(9)6(4)10/h1-2H
• InChIKey: WOIGJFAVHOCDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,5-trichlorobenzene
• IUPAC Traditional name: 1-bromo-2,3,5-trichlorobenzene
• Synonyms: 1-Bromo-2,3,5-trichlorobenzene; 1-Bromo-2,3,5-trichlorobenzene; 2,3,5-Trichlorobromobenzene; 1-溴-2,3,5-三氯苯

Database IDs

• CAS Number: 81067-38-1
• EC Number: 000-000-0
• MDL Number: MFCD00070734
• Beilstein Number: 5926729
• PubChem SID: 162245503; 24877627
• PubChem CID: 4382903

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5541325
• LogD (pH = 7.4): 4.5541325
• Log P: 4.5541325
• Molar Refractivity: 48.0952 cm^3
• Polarizability: 19.093538 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 58-61 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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+%; 96%; 98%
• Linear Formula: BrC6H2(Cl)3

DETAILS

Sigma Aldrich - 528927

Packaging
1, 5 g in glass bottle