4-chlorothieno[3,2-c]pyridine

• ChemBase ID: 22367
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: c1(c2c(ccn1)scc2)Cl
• Canonical SMILES: Clc1nccc2c1ccs2
• InChI: InChI=1S/C7H4ClNS/c8-7-5-2-4-10-6(5)1-3-9-7/h1-4H
• InChIKey: VFPFMOXMHVQFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothieno[3,2-c]pyridine
• IUPAC Traditional name: 4-chlorothieno[3,2-c]pyridine
• Synonyms: 4-Chlorothieno[3,2-c]-pyridine; 4-Chlorothieno[3.2.c]-pyridine; 4-Chlorothieno[3,2-c]pyridine; 4-Chlorothieno[3,2-c]pyridine; 4-氯噻吩酮 [ 3,2-c ]吡啶

Database IDs

• CAS Number: 27685-94-5; 26785-94-5
• MDL Number: MFCD01861830
• PubChem SID: 160985674
• PubChem CID: 12827312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4558182
• LogD (pH = 7.4): 2.45582
• Log P: 2.45582
• Molar Refractivity: 43.1073 cm^3
• Polarizability: 17.53584 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C; 97-100°C; 97-102 °C; 99-101°C
• Hydrophobicity(logP): 2.592

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 25-36; 36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4ClNS

DETAILS

Sigma Aldrich - 728780

Packaging
250 mg in glass bottle