1-(bromomethyl)-2-chloro-4-methanesulfonylbenzene

• ChemBase ID: 12291
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: c1(c(cc(cc1)S(=O)(=O)C)Cl)CBr
• Canonical SMILES: BrCc1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H8BrClO2S/c1-13(11,12)7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
• InChIKey: FQVJALWTFNYNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-chloro-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-chloro-4-methanesulfonylbenzene
• Synonyms: 1-(Bromomethyl)-2-chloro-4-(methylsulfonyl)-benzene; 1-(Bromomethyl)-2-chloro-4-(methylsulphonyl)benzene; 4-(Bromomethyl)-3-chlorophenyl methyl sulphone; 2-Chloro-4-(methylsulphonyl)benzyl bromide

Database IDs

• CAS Number: 180200-86-6
• MDL Number: MFCD04037959
• PubChem SID: 160975598
• PubChem CID: 2761083

CALCULATED PROPERTIES

• Acid pKa: 19.68227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1903365
• LogD (pH = 7.4): 2.1903365
• Log P: 2.1903365
• Molar Refractivity: 57.7168 cm^3
• Polarizability: 22.908499 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C; 119-121°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• TSCA Listed: false