(5-bromothiophen-2-yl)methanol

• ChemBase ID: 255400
• Molecular Formular: C5H5BrOS
• Molecular Mass: 193.0616
• Monoisotopic Mass: 191.92444778
• SMILES: s1c(ccc1CO)Br
• Canonical SMILES: OCc1ccc(s1)Br
• InChI: InChI=1S/C5H5BrOS/c6-5-2-1-4(3-7)8-5/h1-2,7H,3H2
• InChIKey: DBRSLMCLMMFHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromothiophen-2-yl)methanol
• IUPAC Traditional name: (5-bromothiophen-2-yl)methanol
• Synonyms: (5-bromothien-2-yl)methanol

Database IDs

• CAS Number: 79387-71-6
• MDL Number: MFCD06202626
• PubChem SID: 164311310
• PubChem CID: 11435467

CALCULATED PROPERTIES

• Acid pKa: 14.275715
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.053526
• LogD (pH = 7.4): 2.053526
• Log P: 2.053526
• Molar Refractivity: 36.5465 cm^3
• Polarizability: 14.482621 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%