2-propyl-1,3-thiazole

• ChemBase ID: 91963
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: n1c(scc1)CCC
• Canonical SMILES: CCCc1nccs1
• InChI: InChI=1S/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3
• InChIKey: CMOIEFFAOUQJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1,3-thiazole
• IUPAC Traditional name: 2-propyl-1,3-thiazole
• Synonyms: 2-Propyl-1,3-thiazole 97%; 2-n-Propylthiazole; 2-propyl-1,3-thiazole; 2-正丙基噻唑

Database IDs

• CAS Number: 17626-75-4
• EC Number: 241-606-7
• MDL Number: MFCD00053154
• PubChem SID: 162078661
• PubChem CID: 87198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8966792
• LogD (pH = 7.4): 1.9001632
• Log P: 1.9002079
• Molar Refractivity: 34.935 cm^3
• Polarizability: 13.544866 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C/15mm; 62°C/15mm
• Flash Point: 54°C; 54°C(129°F)
• Density: 1.03; 1.030
• Refractive Index: 1.5055

Safety Information

• Storage Warning: Flammable/Keep Cold
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%; 99%