1-(2,5-dichlorothiophen-3-yl)ethan-1-one

• ChemBase ID: 7049
• Molecular Formular: C6H4Cl2OS
• Molecular Mass: 195.06636
• Monoisotopic Mass: 193.93599111
• SMILES: c1c(c(sc1Cl)Cl)C(=O)C
• Canonical SMILES: Clc1sc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3
• InChIKey: GYFDNIRENHZKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dichlorothiophen-3-yl)ethanone
• Synonyms: 3-Acetyl-2,5-dichlorothiophene; 3-Acetyl-2,5-dichlorothiophene; 1-(2,5-Dichlorothien-3-yl)ethan-1-one; 2,5-Dichloro-3-thienyl methyl ketone; 3-Acetyl-2,5-dichlorothiophene; 1-(2,5-Dichlorothiophen-3-yl)ethanone; 2,5-二氯-3-噻吩基甲基酮; 2,5-二氯-3-乙酰基噻吩; 3-乙酰基-2,5-二氯噻吩

Database IDs

• CAS Number: 36157-40-1
• EC Number: 252-893-3
• MDL Number: MFCD00014522
• Beilstein Number: 121288
• PubChem SID: 160970356; 24867514
• PubChem CID: 118920

CALCULATED PROPERTIES

• Acid pKa: 15.023085
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8514166
• LogD (pH = 7.4): 2.8514166
• Log P: 2.8514166
• Molar Refractivity: 41.496 cm^3
• Polarizability: 16.748104 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37.5-39°C; 37-39°C; 37-39°C; 37-40 °C(lit.)
• Boiling Point: 120-122°C/4mm
• Flash Point: 110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4Cl2OS

DETAILS

MP Biomedicals - 05212887

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 439509

Packaging
5 g in glass bottle