5-chlorothiophene-2-carbonitrile

• ChemBase ID: 140834
• Molecular Formular: C5H2ClNS
• Molecular Mass: 143.59408
• Monoisotopic Mass: 142.95964775
• SMILES: c1cc(sc1C#N)Cl
• Canonical SMILES: Clc1ccc(s1)C#N
• InChI: InChI=1S/C5H2ClNS/c6-5-2-1-4(3-7)8-5/h1-2H
• InChIKey: MZALEEOEVCTDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-carbonitrile
• IUPAC Traditional name: 5-chlorothiophene-2-carbonitrile
• Synonyms: 5-chlorothiophene-2-carbonitrile; 2-Chloro-5-cyanothiophene; 5-Chloro-2-thiophenecarbonitrile; 2-氯-5-氰基噻吩; 5-氯-2-噻吩甲腈

Database IDs

• CAS Number: 50478-16-5
• MDL Number: MFCD09265032
• PubChem SID: 24884194; 162235072
• PubChem CID: 12203265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.512264
• LogD (pH = 7.4): 2.512264
• Log P: 2.512264
• Molar Refractivity: 32.6342 cm^3
• Polarizability: 12.822149 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208 °C/760 mmHg
• Flash Point: 203 °F; 95 °C
• Density: 1.361 g/mL at 25 °C
• Refractive Index: n20/D 1.587
• Hydrophobicity(logP): 2.046

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 26/27/28-41
• Safety Statements: 26-28-36/37-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H318-H330
• GHS Precautionary statements: P260-P280-P284-P302 + P350-P305 + P351 + P338-P310
• 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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H2ClNS

DETAILS

Sigma Aldrich - 665983

Packaging
1 g in glass bottle