CAS 35302-72-8 2-(Trichloroacetyl)pyrrole (HCID 321487)

Names & identifiers

Preferred name: 2-(Trichloroacetyl)pyrrole
IUPAC: 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
English name: 2-(TRICHLOROACETYL)PYRROLE
Molecular formula: C6H4Cl3NO
Molecular weight: 212.46

Names & synonyms

2-(Trichloroacetyl)pyrroleDTXSID70313578RefChem:462443DTXCID60264702671-031-035302-72-82,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethan-1-oneMFCD00128757Ethanone, 2,2,2-trichloro-1-(1H-pyrrol-2-yl)-2-(trichloroacetyl)-1h-pyrrole2-trichloroacetyl-1H-pyrrole

Show more names

NSC 272669LABOTEST-BB LT00452244trichloroacetyl)pyrrole2-(Trichloroacetyl)-pyrrol2-(Trichloroacetyl)-1H-pyrr2-PYRROLYL TRICHLOROMETHYL KETONE

2,2,2-trichloro-1-(1h-pyrrol-2-yl)-ethanone2,2,2-trichloro-1-pyrrol-2-ylethan-1-one2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone; 2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone; 2-(Trichloroacetyl)-1H-pyrrole; NSC 272669; Pyrrol-2-yl Trichloromethyl Ketone;NSC272669trichloroacetyl pyrrole2-trichloracetyl pyrrole2-trichloroacetyl pyrrole2-Trichloroacetylpyrrolidine

Database identifiers

CAS: 35302-72-8
PubChem CID: 321487
DTXSID: DTXSID70313578
ChEMBL: CHEMBL4994876
EC Number: 671-031-0
Nikkaji: J705.927B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 72 · 72-74 °C (lit.)
Boiling point: 285 ℃ · 285℃
Density: 1.591 · 1.591
Flash point: 126 ℃ · 126℃
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol
form: Powder
pka: 14.18 · 14.18±0.50(Predicted)
color: Pale gray
InChI: 1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChIKey: BBFDGMDENAEMKF-UHFFFAOYSA-N
SMILES: ClC(Cl)(Cl)C(=O)c1ccc[nH]1
CAS DataBase Reference: 35302 · 35302-72-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36/37//38
Safety Statements: 26 · 26-36
RIDADR: 1759 · UN 1759 8/PG III
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: III
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (14.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1C (14.3%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；STOT SE 3 (85.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 1759 8/PG III
hs_code: 29339900
risk_code: 36/37/38-36/37//38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-(Trichloroacetyl)pyrrole, is a building block used for the synthesis of more complex pharmaceutical compounds, such as Oroidin, Hymenidin and Clathrodin.

General Description2-(Trichloroacetyl)pyrrole is a 2-substituted pyrrole. It undergoes acylation to afford 4-acyl derivatives (4-formyl to 4-hexanoyl).