1-bromo-4-chloro-2-methylbenzene

• ChemBase ID: 68569
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1(c(ccc(c1)Cl)Br)C
• Canonical SMILES: Clc1ccc(c(c1)C)Br
• InChI: InChI=1S/C7H6BrCl/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
• InChIKey: RTIPTGMVQIIMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-methylbenzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-methylbenzene
• Synonyms: 2-Bromo-5-chlorotoluene; 2-Bromo-5-chlorotoluene; 2-溴-5-氯甲苯

Database IDs

• CAS Number: 14495-51-3
• EC Number: 238-503-4
• MDL Number: MFCD00000602
• Beilstein Number: 2500157
• PubChem SID: 162034300; 24855860
• PubChem CID: 84476

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8594644
• LogD (pH = 7.4): 3.8594644
• Log P: 3.8594644
• Molar Refractivity: 43.5268 cm^3
• Polarizability: 16.798172 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-99°C/25mm
• Flash Point: 204.8 °F; 95°C(203°F); 96 °C
• Density: 1.543 g/mL at 25 °C(lit.); 1.545
• Refractive Index: 1.5750; n20/D 1.575(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3C6H3(Br)Cl

DETAILS

Sigma Aldrich - 262129

Packaging
25, 100 g in glass bottle