2-Acetyl-5-chlorothiophene (HCID 80572)

Names & identifiers

Preferred name: 2-Acetyl-5-chlorothiophene
IUPAC: 1-(5-chlorothiophen-2-yl)ethanone
English name: 2-Acetyl-5-chlorothiophene
Molecular formula: C6H5ClOS
Molecular weight: 160.62

Names & synonyms

2-Acetyl-5-chlorothiophene6310-09-41-(5-Chloro-2-thienyl)ethanone5-Chloro-2-acetylthiophene5-Chloro-2-thienyl methyl ketone2-Chloro-5-acetylthiopheneKetone, 5-chloro-2-thienyl methylAI3-15902EINECS 228-630-3BRN 0113936DTXSID702124365-17-09-00391 (Beilstein Handbook Reference)

Show more names

ba11044BA 11044AKOS 932962-Acetyl-5-chlorothi2-Acetyl-5-chlorthiophenRivaroxaban Impurity 1245-chlor-2-acetylthiophen5-chloro-2-acetylthiophen

RefChem:84979DTXCID70134927HTZGPEHWQCRXGZ-UHFFFAOYSA-NInChI=1/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H1-(5-chlorothiophen-2-yl)ethanoneEthanone, 1-(5-chloro-2-thienyl)-5-Chlor-2-acetyl thiophen1-(5-chlorothiophen-2-yl)ethan-1-one

Database identifiers

CAS: 6310-09-4
PubChem CID: 80572
DTXSID: DTXSID70212436
UNII: HSG32J5KRT
EC Number: 228-630-3
Nikkaji: J96.779C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 126

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 46 · 46-49 °C (lit.)
Boiling point: 117 · 117-118 °C/17 mmHg (lit.)
Density: 1.324 · 1.3240 (estimate)
Flash point: 227 °F · 227 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystals or Crystalline Powder
color: White to light yellow
Sensitive: Light Sensitive
BRN: 113936 · 113936
InChI: InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey: HTZGPEHWQCRXGZ-UHFFFAOYSA-N
SMILES: C(=O)(C1SC(Cl)=CC=1)C
CAS DataBase Reference: 6310 · 6310-09-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 300 · H300-H319
Precautionary statements: 264 · P264-P270-P280-P301+P310-P305+P351+P338-P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 20 · 20/21/22
Safety Statements: 24 · 24/25-36/37
RIDADR: 2811 · UN2811
WGK Germany: 3 · 3
RTECS: 1745000 · OB1745000
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29349990 · 29349990
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 OralEye · Acute Tox. 2 OralEye Irrit. 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H300 (33.3%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 21-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22747

Hazard Classes and CategoriesAcute Tox. 2 (33.3%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: OB1745000
ridadr: UN2811
hs_code: 29349990
risk_code: 20/21/22
Signal word: Danger
Symbol(GHS): GHS06
safety_code: 24/25-36/37
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
Hazard statements: H300-H319
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2
Precautionary statements: P264-P270-P280-P301+P310-P305+P351+P338-P337+P313

Chemistry & industry

Applications · 1 item

Uses2-Acetyl-5-chlorothiophene serves as a precursor for synthesizing thiophene chalcones via Claisen-Schmidt condensation with heterocyclic or aromatic aldehydes, such as benzaldehyde, 4-chlorobenzaldehyde, and 2,4-dimethoxybenzaldehyde, in the presence of sodium hydroxide[6-8].