2-(thiophen-2-yl)acetyl chloride

• ChemBase ID: 74520
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: s1cccc1CC(=O)Cl
• Canonical SMILES: ClC(=O)Cc1cccs1
• InChI: InChI=1S/C6H5ClOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2
• InChIKey: AJYXPNIENRLELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)acetyl chloride
• IUPAC Traditional name: 2-(thiophen-2-yl)acetyl chloride
• Synonyms: 2-Thienylacetyl chloride; 2-Thiopheneacetyl chloride; (Thien-2-yl)acetyl chloride; 2-Thiopheneacetyl chloride; 2-(thiophen-2-yl)acetyl chloride; 噻吩-2-乙酰氯; 2-噻吩乙酰氯; 2-噻酚乙酰氯

Database IDs

• CAS Number: 39098-97-0
• EC Number: 254-290-0
• MDL Number: MFCD00005456; MDL000005456
• Beilstein Number: 114547
• PubChem SID: 24889158; 24851729; 162039439
• PubChem CID: 162362

CALCULATED PROPERTIES

• Acid pKa: 13.30243
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0572052
• LogD (pH = 7.4): 2.0572045
• Log P: 2.0572052
• Molar Refractivity: 38.114 cm^3
• Polarizability: 14.66542 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/22 mmHg(lit.); 130-135 °C/90 mmHg(lit.); 130-135°C/90mm; 131-132°C/90mm
• Flash Point: 101°C; 101°C(213°F); 102 °C; 215.6 °F
• Density: 1.303; 1.303 g/mL at 25 °C(lit.)
• Refractive Index: 1.5513; n20/D 1.551; n20/D 1.551(lit.)
• Vapor Pressure: 4 mmHg ( 83 °C)

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-22-34; 14-34-37
• Safety Statements: 26-28-36/37/39-45; 8-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H302; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H5ClOS

DETAILS

Sigma Aldrich - 195995

Packaging
5, 25 g in glass bottle