2-chloro-5-(chloromethyl)thiophene

• ChemBase ID: 146683
• Molecular Formular: C5H4Cl2S
• Molecular Mass: 167.05626
• Monoisotopic Mass: 165.94107649
• SMILES: c1cc(sc1CCl)Cl
• Canonical SMILES: ClCc1ccc(s1)Cl
• InChI: InChI=1S/C5H4Cl2S/c6-3-4-1-2-5(7)8-4/h1-2H,3H2
• InChIKey: MQTKXCOGYOYAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chloromethyl)thiophene
• IUPAC Traditional name: 2-chloro-5-(chloromethyl)thiophene
• Synonyms: 2-Chloro-5-(chloromethyl)thiophene; 2-Chloro-5-(chloromethyl)thiophene; 2-氯-5-(氯甲基)噻吩

Database IDs

• CAS Number: 23784-96-5
• MDL Number: MFCD00009764
• PubChem SID: 24854333; 162240876
• PubChem CID: 583079

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2434099
• LogD (pH = 7.4): 3.2434099
• Log P: 3.2434099
• Molar Refractivity: 36.7795 cm^3
• Polarizability: 14.664909 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85 °C/8 mmHg(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.385 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.575(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4Cl2S

DETAILS

Sigma Aldrich - 241822

Packaging
1, 5 g in ampule