4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzonitrile

• ChemBase ID: 40628
• Molecular Formular: C11H7ClN2OS
• Molecular Mass: 250.70408
• Monoisotopic Mass: 249.99676153
• SMILES: c1(sc(cn1)COc1ccc(cc1)C#N)Cl
• Canonical SMILES: N#Cc1ccc(cc1)OCc1cnc(s1)Cl
• InChI: InChI=1S/C11H7ClN2OS/c12-11-14-6-10(16-11)7-15-9-3-1-8(5-13)2-4-9/h1-4,6H,7H2
• InChIKey: DXWMIWQOLXLUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzonitrile
• IUPAC Traditional name: 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzonitrile
• Synonyms: 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzenecarbonitrile; 4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-benzenecarbonitrile

Database IDs

• MDL Number: MFCD01443858
• PubChem SID: 162045391
• PubChem CID: 2764278

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.101388
• LogD (pH = 7.4): 3.1013904
• Log P: 3.1013904
• Molar Refractivity: 62.8738 cm^3
• Polarizability: 24.080563 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%