4-methyl-2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 147535
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: Cc1csc(n1)C(C)C
• Canonical SMILES: Cc1csc(n1)C(C)C
• InChI: InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3
• InChIKey: OFLXNHNYPQPQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-isopropyl-4-methyl-1,3-thiazole
• Synonyms: 2-Isopropyl-4-methylthiazole; 2-Isopropyl-4-methylthiazole; 2-异丙基-4-甲基噻唑

Database IDs

• CAS Number: 15679-13-7
• EC Number: 239-758-4
• MDL Number: MFCD00036561
• PubChem SID: 24901778; 162241723
• PubChem CID: 61808
• FEMA ID: 3555
• Flavis Number: 15.026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1277874
• LogD (pH = 7.4): 2.1299677
• Log P: 2.1299956
• Molar Refractivity: 39.5 cm^3
• Polarizability: 15.300387 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174-176°C; 92 °C/50 mmHg(lit.)
• Flash Point: 136.4 °F; 58 °C; 60°C(140°F)
• Density: 1.00; 1.001 g/mL at 25 °C(lit.)
• Refractive Index: 1.500; n20/D 1.5(lit.)
• Organoleptic: meaty; nutty; earthy; green

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H11NS