CAS 72652-31-4 2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethan-1-one (HCID 7130688)

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Basic information

CAS: 72652-31-4
Standard SMILES: O=C(c1cc(Cl)c[nH]1)C(Cl)(Cl)Cl
InChIKey: UKLOTOWQAZVCIS-UHFFFAOYSA-N
Molecular formula: C6H3Cl4NO
Average molar mass: 246.9 g/mol
Monoisotopic mass: 244.89687444

Names & identifiers

Preferred name: 2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethan-1-one
IUPAC: 2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethanone
English name: 2,2,2-Trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethanone
Molecular formula: C6H3Cl4NO
Molecular weight: 246.91

Names & synonyms

2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethan-1-oneRefChem:440390842-983-62,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethanone72652-31-4MFCD07339352SCHEMBL276286DTXSID20427856UKLOTOWQAZVCIS-UHFFFAOYSA-NXCA65231AKOS026726444SB62326

Show more names

Ethanone, 2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)-

SY153419EN300-14339G219272,2,2-Trichloro-1-(4-chloro-2-pyrrolyl)ethanoneZ996004562,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)-ethanone

Database identifiers

CAS: 72652-31-4
PubChem CID: 7130688
DTXSID: DTXSID20427856
EC Number: 842-983-6
Nikkaji: J3.352.604K

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Physicochemical properties

Boiling point: 334.1 · 334.1±42.0 °C(Predicted)
Density: 1.697 · 1.697±0.06 g/cm3(Predicted)
pka: 12.6 · 12.60±0.50(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H312-H315-H302-H335-H319
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H332-H312-H315-H302-H335-H319
Precautionary statements: P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501