CAS 69812-29-9 2-Acetamido-4-methylthiazole-5-sulfonyl chloride (HCID 96951)

Substructure search Find similar structures

Basic information

CAS: 69812-29-9
Standard SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)Cl)s1
InChIKey: NXGKPRKPUCSEIL-UHFFFAOYSA-N
Molecular formula: C6H7ClN2O3S2
Average molar mass: 254.7 g/mol
Monoisotopic mass: 253.95866176

Names & identifiers

Preferred name: 2-Acetamido-4-methylthiazole-5-sulfonyl chloride
IUPAC: 2-acetamido-4-methyl-1,3-thiazole-5-sulfonyl chloride
English name: 2-ACETYLAMINO-4-METHYL-THIAZOLE-5-SULFONYL CHLORIDE
Molecular formula: C6H7ClN2O3S2
Molecular weight: 254.71

Names & synonyms

2-Acetamido-4-methylthiazole-5-sulfonyl chloride2-acetamido-4-methyl-1,3-thiazole-5-sulfonyl chlorideU0MP1K4TL85-Thiazolesulfonyl chloride, 2-(acetylamino)-4-methyl-EINECS 274-127-7NSC-954142-Acetamido-4-methylthiazole-5-sulphonyl chlorideDTXSID40220104NSC 95414RefChem:462746DTXCID00142595274-127-7

Show more names

TIMTEC-BB SBB0031202-ACETAMIDO-4-METHYLTHIAZOLE SULFONYL CHLORIDE2-Acetamdo-4-methylthiazole-5-sulfonyl chloride2-Acetamido-4-methyl-thiazol-5-sulfonyl chloride2-acetamido-4-methyl-thiazole-5-sulfonyl chloride2-AcetaMido-4-Methyl-5-thiazolesulfonyl chloride 97%

69812-29-92-Acetamido-4-methyl-5-thiazolesulfonyl chlorideMFCD000053202-Acetylamino-4-methyl-thiazole-5-sulfonyl chlorideC6H7ClN2O3S2DS-66642-acetamido-4-methylthiazole-5-sulfonylchloride2-acetamido-4-methyl-5-thiazolyl sulfonyl chloride

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 113 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 326

Physicochemical properties

Melting point: 161 · 161-164 °C(lit.)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Crystalline Powder
color: White to brown
InChI: InChI=1S/C6H7ClN2O3S2/c1-3-5(14(7,11)12)13-6(8-3)9-4(2)10/h1-2H3,(H,8,9,10)
InChIKey: NXGKPRKPUCSEIL-UHFFFAOYSA-N
SMILES: S1C(S(Cl)(=O)=O)=C(C)N=C1NC(C)=O
CAS DataBase Reference: 69812 · 69812-29-9
FDA UNII: 0 MP1K4TL8 · U0MP1K4TL8
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29341000
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications