2-(4-bromophenyl)thiophene

• ChemBase ID: 77151
• Molecular Formular: C10H7BrS
• Molecular Mass: 239.13158
• Monoisotopic Mass: 237.94518322
• SMILES: s1cccc1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cccs1
• InChI: InChI=1S/C10H7BrS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H
• InChIKey: XKOJJKOSNQXQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)thiophene
• IUPAC Traditional name: 2-(4-bromophenyl)thiophene
• Synonyms: 1-Bromo-4-(thien-2-yl)benzene; 2-(4-Bromophenyl)thiophene 97%; 2-(4-Bromophenyl)thiophene; 2-(4-溴苯基)噻吩

Database IDs

• CAS Number: 40133-22-0
• MDL Number: MFCD05664340
• PubChem SID: 162042025; 24881643
• PubChem CID: 7018298

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.166372
• LogD (pH = 7.4): 4.166372
• Log P: 4.166372
• Molar Refractivity: 55.7069 cm^3
• Polarizability: 22.603539 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.); 95-99°C

Safety Information

• Storage Warning: Irritant/Stench/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7BrS

DETAILS

Sigma Aldrich - 596663

Packaging
1 g in glass bottle