1-bromo-2,3-dichlorobenzene

• ChemBase ID: 88861
• Molecular Formular: C6H3BrCl2
• Molecular Mass: 225.89802
• Monoisotopic Mass: 223.87951746
• SMILES: Brc1c(c(ccc1)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cccc1Br
• InChI: InChI=1S/C6H3BrCl2/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: HVKCZUVMQPUWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56961-77-4
• EC Number: 260-476-2
• MDL Number: MFCD00000536
• Beilstein Number: 2246806
• PubChem SID: 24856927; 162075759
• PubChem CID: 42066

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: 17.093962 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60°C; 58-61 °C(lit.); 58-61°C
• Boiling Point: 243 °C/765 mmHg(lit.); 243°C/765mm; 243°C

Safety Information

• Storage Warning: Irritant
• 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: 97%; 98%
• Linear Formula: BrC6H3Cl2

DETAILS

Sigma Aldrich - 280089

Packaging
100 g in glass bottle