thiophene-3-carbonyl chloride

• ChemBase ID: 80612
• Molecular Formular: C5H3ClOS
• Molecular Mass: 146.59472
• Monoisotopic Mass: 145.9593134
• SMILES: s1cc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1cscc1
• InChI: InChI=1S/C5H3ClOS/c6-5(7)4-1-2-8-3-4/h1-3H
• InChIKey: QTWBEVAYYDZLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3-carbonyl chloride
• IUPAC Traditional name: thiophene-3-carbonyl chloride
• Synonyms: 3-(Chlorocarbonyl)thiophene; Thiophene-3-carbonyl chloride; Thiophene-3-carbonyl chloride

Database IDs

• CAS Number: 41507-35-1
• EC Number: 255-420-9
• MDL Number: MFCD00130090
• PubChem SID: 162067732
• PubChem CID: 2776377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9446003
• LogD (pH = 7.4): 1.9446003
• Log P: 1.9446003
• Molar Refractivity: 34.2785 cm^3
• Polarizability: 12.840912 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C; 51-54 °C
• Flash Point: 123.8 °F; 51 °C
• Partition Coefficient: 1.044

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); Flammable (F)
• German water hazard class: 3
• Risk Statements: 11-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H3ClOS

DETAILS

Sigma Aldrich - 734454

Packaging
1, 5 g in glass bottle