5-bromo-1-benzothiophene

• ChemBase ID: 67590
• Molecular Formular: C8H5BrS
• Molecular Mass: 213.0943
• Monoisotopic Mass: 211.92953316
• SMILES: c1cc2c(s1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccs2
• InChI: InChI=1S/C8H5BrS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H
• InChIKey: RDSIMGKJEYNNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene
• IUPAC Traditional name: 5-bromo-1-benzothiophene
• Synonyms: 5-Bromobenzothiophene; 5-bromo-1-benzothiophene; 5-Bromothianaphthene; 5-Bromobenzo[b]thiophene; 5-Bromo-1-benzothiophene; 5-Bromobenzo[b]thiophene; 5-溴苯并[b]噻吩

Database IDs

• CAS Number: 4923-87-9
• EC Number: 000-000-0
• MDL Number: MFCD03069318
• Beilstein Number: 112878
• PubChem SID: 162033325
• PubChem CID: 2776578

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6180232
• LogD (pH = 7.4): 3.6180232
• Log P: 3.6180232
• Molar Refractivity: 47.0209 cm^3
• Polarizability: 19.196947 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 44-48°C; 46 - 48°C
• Boiling Point: 105-107°C/10mm; 105-107°C/10mm
• Hydrophobicity(logP): 4.066

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%