2,5-dichloro-3-methylthiophene

• ChemBase ID: 140919
• Molecular Formular: C5H4Cl2S
• Molecular Mass: 167.05626
• Monoisotopic Mass: 165.94107649
• SMILES: Cc1cc(sc1Cl)Cl
• Canonical SMILES: Clc1sc(c(c1)C)Cl
• InChI: InChI=1S/C5H4Cl2S/c1-3-2-4(6)8-5(3)7/h2H,1H3
• InChIKey: BUWSFDLUTRHPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-methylthiophene
• IUPAC Traditional name: 2,5-dichloro-3-methylthiophene
• Synonyms: 2,5-Dichloro-3-methylthiophene; 2,5-Dichloro-3-methylthiophene; 2,5-二氯-3-甲基噻吩

Database IDs

• CAS Number: 17249-90-0
• MDL Number: MFCD00022490
• PubChem SID: 24884979; 162235157
• PubChem CID: 268910

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8071904
• LogD (pH = 7.4): 3.8071904
• Log P: 3.8071904
• Molar Refractivity: 36.1344 cm^3
• Polarizability: 14.682595 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C; 77°C(171°F)
• Density: 1.331; 1.331 g/mL at 25 °C
• Refractive Index: 1.5550; n20/D 1.555

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38; 22-41
• Safety Statements: 26-36/37/39; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C5H4Cl2S

DETAILS

Sigma Aldrich - 668362

Packaging
1 g in glass bottle