CAS 7697-46-3 Phenyl(1H-pyrrol-2-YL)methanone (HCID 24370)

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Basic information

CAS: 7697-46-3
Standard SMILES: O=C(c1ccccc1)c1ccc[nH]1
InChIKey: NFGGQMYSOLVBLF-UHFFFAOYSA-N
Molecular formula: C11H9NO
Average molar mass: 171.19 g/mol
Monoisotopic mass: 171.06841391

Names & identifiers

Preferred name: Phenyl(1H-pyrrol-2-YL)methanone
IUPAC: phenyl(1H-pyrrol-2-yl)methanone
English name: 2-Benzoylpyrrole
Molecular formula: C11H9NO
Molecular weight: 171.2

Names & synonyms

phenyl(1H-pyrrol-2-yl)methanoneRefChem:861651664-147-82-Benzoylpyrrole7697-46-32-Benzoyl-1H-pyrroleMethanone,phenyl-1H-pyrrol-2-yl-Methanone, phenyl-1H-pyrrol-2-yl-KETONE, PHENYL PYRROL-2-YLPhenyl-1H-pyrrol-2-ylmethanonePyrrol-2-yl Phenyl KetoneMFCD00094048

Show more names

2-BenzoylpyrrolineAT-15388Ketorolac Impurity 622-BENZOYLPYRROLE/7697-46-3Phenyl(1H-pyrrol-2-yl) ketone(1H-Pyrrole-2-yl)phenyl ketone

NSC75585MLS002693952CHEMBL2136039NSC-75585Pyrrol-2-ylphenyl ketonePhenyl pyrrol-2-yl ketoneNSC 75585BRN 0120606

Database identifiers

CAS: 7697-46-3
PubChem CID: 24370
DTXSID: DTXSID80227753
ChEMBL: CHEMBL2136039
UNII: 8WB7U6L8VA
EC Number: 664-147-8
Nikkaji: J62.537J

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 75 · 75-77°C
Boiling point: 305 °C · 305°C(lit.)
Density: 1.1242 · 1.1242 (rough estimate)
refractive index: 1.49 · 1.4900 (estimate)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Very Slightly)
form: Solid
pka: 15.25 · 15.25±0.50(Predicted)
color: Dark Brown to Very Dark Brown
λmax: 301 nm · 301nm(EtOH(95vol%))(lit.)
InChI: InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
InChIKey: NFGGQMYSOLVBLF-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(C1=CC=CN1)=O
NIST Chemistry Reference: -2 · Ketone, phenyl pyrrol-2-yl(7697-46-3)
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.4%)

Safety data

rtecs: OB6407000
hs_code: 2933.99.8290
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313