2-Chloro-1,3-thiazole-5-carbaldehyde

HCID 1479765

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 95453-58-0
Standard SMILES: O=Cc1cnc(Cl)s1
InChIKey: PKCBQQXHFIDIIG-UHFFFAOYSA-N
Molecular formula: C4H2ClNOS
Average molar mass: 147.58 g/mol
Monoisotopic mass: 146.95456236

Names & identifiers

Preferred name: 2-Chloro-1,3-thiazole-5-carbaldehyde
IUPAC: 2-chloro-1,3-thiazole-5-carbaldehyde
English name: 2-CHLORO-1,3-THIAZOLE-5-CARBALDEHYDE
Molecular formula: C4H2ClNOS
Molecular weight: 147.58

Names & synonyms

2-chloro-1,3-thiazole-5-carbaldehydeRefChem:468231689-744-095453-58-02-chlorothiazole-5-carbaldehyde2-Chloro-1,3-thiazole-5-carboxaldehydeMFCD015687175-THIAZOLECARBOXALDEHYDE, 2-CHLORO-2-CHLOROTHIAZOLE-5-CARBOXALDEHYDECHEMBL2228159AKOS005069245CS-W001048

Show more names

2-Chloro-5-formylthiazole2-Chloro-5-formyl-1,3-thiazole2-Chloro-5-thiazolecarbaldehyde5-Thiazolecarboxaldehyde, 2-chloro- (9CI)

PB14244SY024025(2-chloro-1,3-thiazol-5-yl)formaldehydeZ12016211062-CHLORO-5-THIAZOLECARBOXALDEHYDE2-Chloro-thiazole-AM804606SCHEMBL360323

Database identifiers

CAS: 95453-58-0
PubChem CID: 1479765
DTXSID: DTXSID30363170
ChEMBL: CHEMBL2228159
EC Number: 689-744-0

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 100

Physicochemical properties

Melting point: 85 · 85-88°C
Boiling point: 278.6 · 278.6±32.0 °C(Predicted)
Density: 1.541 · 1.541±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Solid
pka: -0.94 · -0.94±0.10(Predicted)
color: White to orange
Sensitive: Air Sensitive
InChI: InChI=1S/C4H2ClNOS/c5-4-6-1-3(2-7)8-4/h1-2H
InChIKey: PKCBQQXHFIDIIG-UHFFFAOYSA-N
SMILES: S1C(C=O)=CN=C1Cl
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 261 · P261-P264-P270-P280-P301+P312-P302+P352
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2934100090 · 2934100090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.