thiophene-2-carbonyl chloride

• ChemBase ID: 80609
• Molecular Formular: C5H3ClOS
• Molecular Mass: 146.59472
• Monoisotopic Mass: 145.9593134
• SMILES: s1c(ccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccs1
• InChI: InChI=1S/C5H3ClOS/c6-5(7)4-2-1-3-8-4/h1-3H
• InChIKey: QIQITDHWZYEEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carbonyl chloride
• IUPAC Traditional name: thiophene-2-carbonyl chloride
• Synonyms: 2-(Chlorocarbonyl)thiophene; Thiophene-2-carbonyl chloride; α-Thenoyl chloride; 2-Thiophenecarbonyl chloride; Thiophene-2-carbonyl chloride; 噻吩-2-甲酰氯; 2-噻吩甲酰氯; 噻吩-2-甲酰氯

Database IDs

• CAS Number: 5271-67-0
• EC Number: 226-092-4
• MDL Number: MFCD00005428
• Beilstein Number: 110145
• PubChem SID: 24857375; 24889163; 162067729
• PubChem CID: 78928

CALCULATED PROPERTIES

• Polarizability: 12.845636 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0770397
• LogD (pH = 7.4): 2.0770397
• Log P: 2.0770397
• Molar Refractivity: 34.0626 cm^3

PROPERTIES

Physical Property

• Boiling Point: 105°C/30mm; 206-208 °C(lit.); 206-208°C
• Flash Point: 195.8 °F; 90°C(194°F); 91 °C; 91°C
• Density: 1.371; 1.371 g/mL at 25 °C(lit.); 1.372
• Refractive Index: 1.5900; n20/D 1.590(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34-36/37/38; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H335-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C5H3ClOS

DETAILS

Sigma Aldrich - 288985

Packaging
25, 100 g in glass bottle