CAS 3581-91-7 4,5-Dimethylthiazole (HCID 62510)

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Basic information

CAS: 3581-91-7
Standard SMILES: Cc1ncsc1C
InChIKey: UWSONZCNXUSTKW-UHFFFAOYSA-N
Molecular formula: C5H7NS
Average molar mass: 113.18 g/mol
Monoisotopic mass: 113.02992022

Overview

4,5-Dimethylthiazole is a member of thiazoles.

Names & identifiers

Preferred name: 4,5-Dimethylthiazole
IUPAC: 4,5-dimethyl-1,3-thiazole
English name: 4,5-Dimethylthiazole
Molecular formula: C5H7NS
Molecular weight: 113.18

Names & synonyms

4,5-DIMETHYLTHIAZOLE3581-91-74,5-Dimethyl-1,3-thiazoleThiazole, 4,5-dimethyl-4,5-dimethyl thiazoleFEMA No. 3274EINECS 222-703-3BRN 0105694U3RP5I088GDTXSID401893484-27-00-00986 (Beilstein Handbook Reference)4,5-DIMETHYL THIAZOLE [FHFI]

Show more names

FEMA 3274FEMA NUMBER 32744,5-dimethyl-thiazol4,5-Dimethylthiazole>4,5-Dimethylthiazole,98%4,5-Dimethylthiazole100g4,5-Dimethylthiazole ,99%

RefChem:507854DTXCID70111839222-703-34,5-dimethyl-thiazoleMFCD000053362,2-DimethylthiazoleSCHEMBL532644,5-Dimethylthiazole, 97%

Database identifiers

CAS: 3581-91-7
PubChem CID: 62510
DTXSID: DTXSID40189348
ChEBI: CHEBI:193947
UNII: U3RP5I088G
EC Number: 222-703-3
Nikkaji: J45.577F

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 65.1

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.067-1.072

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

Soluble in ether

Miscible at room temperature (in ethanol)

Boiling Point · 2 items

157.00 to 159.00 °C. @ 760.00 mm Hg

158 °C (742 mm Hg)

Physicochemical properties

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1451 reports by companies from 14 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Thiazole, 4,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Thiazole, 4,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (98.1%)

Safety data

wgk: 3
rtecs: XJ4380000
ridadr: UN 1993 3/PG 3
hs_code: 29349990
risk_code: 10-22-37/38-41-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07
hazard_code: Xn,Xi,F
safety_code: 16-26-39-37/39-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H302-H315-H318-H335

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Applications · 3 items

OccurrenceReported found in peanuts, toasted oats, malt, peach, pork, coffee, krill, shrimp and scallops

Uses4,5-Dimethylthiazole was used in the preparation of 4-(bromomethyl)-5-(dibromomethyl)thiazole.

General Description4,5-Dimethylthiazole is a thiazoles compounds that containing a thiazole ring substituted at positions 4 and 5 only. Radical bromination of 4,5-dimethylthiazole using N-bromosuccinimide in the presence of 2,2′-azobisisobutyronitrile yields mono-, tri- and tetrabromo compounds.

Preparation methods

PreparationFrom methyl-α-bromoethyl ketone; by oxidation of 2-mercaptothiazoles with hydrogen peroxide in aqueous solution; from 2-mercapto-4,5-dimethylthiazole.