trimethyl-1,3-thiazole

• ChemBase ID: 145160
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: Cc1c(sc(n1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C
• InChI: InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
• InChIKey: BAMPVSWRQZNDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1,3-thiazole
• IUPAC Traditional name: trimethyl-1,3-thiazole
• Synonyms: 2,4,5-Trimethylthiazole; 2,4,5-Trimethylthiazole; 2,4,5-三甲基噻唑

Database IDs

• CAS Number: 13623-11-5
• EC Number: 237-107-9
• MDL Number: MFCD00005332
• Beilstein Number: 107148
• PubChem SID: 24901642; 24853110; 162239370
• PubChem CID: 61653
• FEMA ID: 3325
• Council of Europe Number: 11650
• Flavis Number: 15.019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.519987
• LogD (pH = 7.4): 1.5321765
• Log P: 1.5323343
• Molar Refractivity: 35.3549 cm^3
• Polarizability: 13.383668 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-166°C; 166-167 °C/717 mmHg(lit.)
• Flash Point: 132.8 °F; 56 °C; 64°C(147°F)
• Density: 1.013 g/mL at 25 °C(lit.); 1.043
• Refractive Index: 1.5090; n20/D 1.509(lit.)
• Organoleptic: chocolate; hazelnut; coffee

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 23-26-37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H9NS

DETAILS

Sigma Aldrich - 219185

Packaging
5 g in glass bottle

Sigma Aldrich - W332518

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle