2-(2-methylpropyl)-1,3-thiazole

• ChemBase ID: 91932
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: n1c(scc1)CC(C)C
• Canonical SMILES: CC(Cc1nccs1)C
• InChI: InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
• InChIKey: CMPVUVUNJQERIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1,3-thiazole
• IUPAC Traditional name: 2-(2-methylpropyl)-1,3-thiazole
• Synonyms: 2-Isobutylthiazole 97%; 2-Isobutylthiazole; 2-ISOBUTYL THIAZOLE; 2-Isobutylthiazole; 2-isobutyl-1,3-thiazole; 2-异丁基噻唑

Database IDs

• CAS Number: 18640-74-9
• EC Number: 242-470-1
• MDL Number: MFCD00005334
• Beilstein Number: 507823
• PubChem SID: 24851604; 24901480; 162078630
• PubChem CID: 62725
• FEMA ID: 3134
• Council of Europe Number: 4143
• Flavis Number: 15.013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1838608
• LogD (pH = 7.4): 2.1871843
• Log P: 2.187227
• Molar Refractivity: 39.4836 cm^3
• Polarizability: 15.383573 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-173°C; 175°C/760mm; 180 °C(lit.)
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 0.995 g/mL at 25 °C(lit.); 0.998
• Refractive Index: 1.4960; n20/D 1.495(lit.)
• Organoleptic: green; vegetable

Safety Information

• Storage Warning: Irritant
• RTECS: XJ5103412
• 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; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-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; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95+%; 97%; 99%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H11NS

DETAILS

MP Biomedicals - 05221908

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W313408

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in steel drum

Sigma Aldrich - 193682

Packaging
5 g in glass bottle