(4-bromothiophen-3-yl)methanol

• ChemBase ID: 76057
• Molecular Formular: C5H5BrOS
• Molecular Mass: 193.0616
• Monoisotopic Mass: 191.92444778
• SMILES: s1cc(c(c1)Br)CO
• Canonical SMILES: OCc1cscc1Br
• InChI: InChI=1S/C5H5BrOS/c6-5-3-8-2-4(5)1-7/h2-3,7H,1H2
• InChIKey: MPKBPMYJCDNVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromothiophen-3-yl)methanol
• IUPAC Traditional name: (4-bromothiophen-3-yl)methanol
• Synonyms: (4-bromothien-3-yl)methanol; (4-Bromothien-3-yl)methanol; 3-Bromo-4-(hydroxymethyl)thiophene 97%

Database IDs

• CAS Number: 70260-05-8
• MDL Number: MFCD01859831
• PubChem SID: 162040975
• PubChem CID: 818863

CALCULATED PROPERTIES

• Acid pKa: 14.42606
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7550906
• LogD (pH = 7.4): 1.7550906
• Log P: 1.7550906
• Molar Refractivity: 37.6025 cm^3
• Polarizability: 14.449795 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-53.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%