2-(bromomethyl)-3-chloro-1-fluoro-4-methylbenzene

• ChemBase ID: 93063
• Molecular Formular: C8H7BrClF
• Molecular Mass: 237.4965832
• Monoisotopic Mass: 235.94036812
• SMILES: Fc1ccc(c(c1CBr)Cl)C
• Canonical SMILES: BrCc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C8H7BrClF/c1-5-2-3-7(11)6(4-9)8(5)10/h2-3H,4H2,1H3
• InChIKey: VAMCJPJZOSMZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-chloro-1-fluoro-4-methylbenzene
• IUPAC Traditional name: 2-(bromomethyl)-3-chloro-1-fluoro-4-methylbenzene
• Synonyms: 2-Chloro-6-fluoro-3-methylbenzyl bromide; 2-Chloro-6-fluoro-3-methylbenzyl bromide; 2-氯-6-氟-3-甲基苄基溴

Database IDs

• CAS Number: 261762-87-2
• EC Number: None
• MDL Number: MFCD01631363
• PubChem SID: 162079761
• PubChem CID: 2773679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.006151
• LogD (pH = 7.4): 4.006151
• Log P: 4.006151
• Molar Refractivity: 48.9708 cm^3
• Polarizability: 18.367563 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%