1-(bromomethyl)-2,3,5-trichlorobenzene

• ChemBase ID: 43000
• Molecular Formular: C7H4BrCl3
• Molecular Mass: 274.36966
• Monoisotopic Mass: 271.85619517
• SMILES: c1(c(c(cc(c1)Cl)Cl)Cl)CBr
• Canonical SMILES: BrCc1cc(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C7H4BrCl3/c8-3-4-1-5(9)2-6(10)7(4)11/h1-2H,3H2
• InChIKey: IPFQCETYZRPQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3,5-trichlorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3,5-trichlorobenzene
• Synonyms: 1-(Bromomethyl)-2,3,5-trichlorobenzene

Database IDs

• CAS Number: 130800-83-8
• MDL Number: MFCD08056686
• PubChem SID: 162047763
• PubChem CID: 19705045

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5581174
• LogD (pH = 7.4): 4.5581174
• Log P: 4.5581174
• Molar Refractivity: 53.3228 cm^3
• Polarizability: 20.779724 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%