(4-bromothiophen-2-yl)methanol

• ChemBase ID: 61699
• Molecular Formular: C5H5BrOS
• Molecular Mass: 193.0616
• Monoisotopic Mass: 191.92444778
• SMILES: c1(cc(cs1)Br)CO
• Canonical SMILES: OCc1cc(cs1)Br
• InChI: InChI=1S/C5H5BrOS/c6-4-1-5(2-7)8-3-4/h1,3,7H,2H2
• InChIKey: PXZNJHHUYJRFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromothiophen-2-yl)methanol
• IUPAC Traditional name: (4-bromothiophen-2-yl)methanol
• Synonyms: (4-bromo-2-thienyl)methanol; (4-bromothiophen-2-yl)methanol; 4-Bromothiophene-2-methanol

Database IDs

• CAS Number: 79757-77-0
• MDL Number: MFCD04115392
• PubChem SID: 162027440
• PubChem CID: 2795484

CALCULATED PROPERTIES

• Acid pKa: 14.369614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8875301
• LogD (pH = 7.4): 1.88753
• Log P: 1.8875301
• Molar Refractivity: 37.3866 cm^3
• Polarizability: 14.452098 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 1.655

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%