4-bromophenyl chloromethanethioate

• ChemBase ID: 261982
• Molecular Formular: C7H4BrClOS
• Molecular Mass: 251.52806
• Monoisotopic Mass: 249.88547543
• SMILES: C(=S)(Oc1ccc(Br)cc1)Cl
• Canonical SMILES: ClC(=S)Oc1ccc(cc1)Br
• InChI: InChI=1S/C7H4BrClOS/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H
• InChIKey: YEXUTIWIPCHCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromophenyl chloromethanethioate
• IUPAC Traditional name: 4-bromophenyl chloromethanethioate
• Synonyms: 4-bromophenoxymethanecarbothioyl chloride

Database IDs

• MDL Number: MFCD03425083
• PubChem SID: 164317892
• PubChem CID: 20312811

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.245856
• LogD (pH = 7.4): 4.245856
• Log P: 4.245856
• Molar Refractivity: 53.5171 cm^3
• Polarizability: 20.990318 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.858

Product Information

• Purity: 95%