1-(3-bromothiophen-2-yl)ethan-1-one

• ChemBase ID: 18902
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: c1(c(ccs1)Br)C(=O)C
• Canonical SMILES: CC(=O)c1sccc1Br
• InChI: InChI=1S/C6H5BrOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,1H3
• InChIKey: ZUXPELAHJQSZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromothiophen-2-yl)ethanone
• Synonyms: 1-(3-Bromo-2-thienyl)ethanone; 2-Acetyl-3-bromothiophene; 1-(3-bromothien-2-yl)ethanone; 1-(3-Bromo-2-thienyl)-1-ethanone; 2-Acetyl-3-bromothiophene; 1-(3-溴代-2-噻吩)乙酰; 2-乙酰基-3-溴噻吩

Database IDs

• CAS Number: 42877-08-7
• MDL Number: MFCD00794287
• Beilstein Number: 116973
• PubChem SID: 24882535; 160982209
• PubChem CID: 2764496

CALCULATED PROPERTIES

• Acid pKa: 14.549798
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2125273
• LogD (pH = 7.4): 2.2125273
• Log P: 2.2125273
• Molar Refractivity: 40.9735 cm^3
• Polarizability: 15.718119 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-35 °C; 38 - 41 °C; 41-45°C
• Boiling Point: 102-105°C/4mm; 102-105°C/4mm
• Flash Point: >110 °C; >230 °F
• Refractive Index: 1.6108; 1.6140; n20/D 1.612
• Hydrophobicity(logP): 2.005

Safety Information

• Storage Warning: IRRITANT; Light Sensitive; Toxic/Stench
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 22-36-43
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H315-H319; H302-H317-H319
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrOS

DETAILS

Sigma Aldrich - 633054

Packaging
5, 25 g in glass bottle