2-(bromomethyl)benzoyl bromide

• ChemBase ID: 10662
• Molecular Formular: C8H6Br2O
• Molecular Mass: 277.94064
• Monoisotopic Mass: 275.87853881
• SMILES: c1ccc(c(c1)C(=O)Br)CBr
• Canonical SMILES: BrCc1ccccc1C(=O)Br
• InChI: InChI=1S/C8H6Br2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2
• InChIKey: BKBQJEGATMJTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)benzoyl bromide
• IUPAC Traditional name: 2-(bromomethyl)benzoyl bromide
• Synonyms: 2-(Bromomethyl)benzoyl bromide 97%; 2-(Bromomethyl)benzoyl bromide

Database IDs

• CAS Number: 40819-28-1
• MDL Number: MFCD00045025
• PubChem SID: 160973969
• PubChem CID: 3866467

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0869484
• LogD (pH = 7.4): 3.0869484
• Log P: 3.0869484
• Molar Refractivity: 52.622 cm^3
• Polarizability: 19.790066 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182°C/35mm

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR, CORROSIVE; Irritant/Corrosive/Lachrymatory
• TSCA Listed: false

Product Information

• Purity: 97%