4-chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 232914
• Molecular Formular: C12H6Cl2N2S
• Molecular Mass: 281.16044
• Monoisotopic Mass: 279.96287456
• SMILES: c12c(csc1ncnc2Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C12H6Cl2N2S/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(14)15-6-16-12/h1-6H
• InChIKey: QDMQHIKVIOWCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine; 4-chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 331761-46-7
• MDL Number: MFCD01038375
• PubChem SID: 164288824
• PubChem CID: 708755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.368713
• LogD (pH = 7.4): 4.3687143
• Log P: 4.3687143
• Molar Refractivity: 71.8221 cm^3
• Polarizability: 28.813274 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139.5-141°C
• Hydrophobicity(logP): 4.219

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%