4-chloro-1-(thiophen-2-yl)butan-1-one

• ChemBase ID: 108515
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: ClCCCC(=O)c1cccs1
• Canonical SMILES: ClCCCC(=O)c1cccs1
• InChI: InChI=1S/C8H9ClOS/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2
• InChIKey: NPFQPHILVMHTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(thiophen-2-yl)butan-1-one
• Synonyms: 3-Chloropropyl 2-thienyl ketone; 4-Chloro-2'-butyrothienone; 4-chloro-1-(thiophen-2-yl)butan-1-one; 4-Chloro-1-(2-thienyl)-1-butanone; 4-Chloro-2′-butyrothienone; 4-CHLOROBUTYROTHIENONE; 4-氯-2'-丁噻吩酮; 4-氯-1-(2-噻吩基)丁酮; 4-氯-2′-丁酰噻吩酮

Database IDs

• CAS Number: 43076-59-1
• EC Number: 256-076-2
• MDL Number: MFCD00005447
• Beilstein Number: 508882
• PubChem SID: 162094317; 24847641
• PubChem CID: 123511

CALCULATED PROPERTIES

• Acid pKa: 14.900048
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5067925
• LogD (pH = 7.4): 2.5067925
• Log P: 2.5067925
• Molar Refractivity: 47.5583 cm^3
• Polarizability: 18.275398 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C/9mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.163; 1.663 g/mL at 25 °C(lit.)
• Refractive Index: 1.5650; n20/D 1.565(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 24/25; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9ClOS

DETAILS

MP Biomedicals - 05207665

MP Biomedicals Rare Chemical collection