1-bromo-3-fluoro-2-methylbenzene

• ChemBase ID: 6922
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: c1(c(c(Br)ccc1)C)F
• Canonical SMILES: Cc1c(F)cccc1Br
• InChI: InChI=1S/C7H6BrF/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: DJGXPFQIMLEVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-2-methylbenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-2-methylbenzene
• Synonyms: 2-Bromo-6-fluorotoluene; 2-Bromo-6-fluorotoluene; 1-Bromo-3-fluoro-2-methylbenzene; 2-Bromo-6-fluorotoluene 98%; 1-bromo-3-fluoro-2-methylbenzene; 2-溴-6-氟甲苯

Database IDs

• CAS Number: 1422-54-4
• MDL Number: MFCD00051438
• Beilstein Number: 2433658
• PubChem SID: 160970229
• PubChem CID: 2736335

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3981218
• LogD (pH = 7.4): 3.3981218
• Log P: 3.3981218
• Molar Refractivity: 38.9384 cm^3
• Polarizability: 14.669221 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180°C; 75-76°C/10mm
• Flash Point: 76°C; 76°C(168°F)
• Density: 1.53
• Refractive Index: 1.5330; 1.535; 1.5350
• Hydrophobicity(logP): 3.647

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%