1-(4-Nitrophenyl)pyrrolidin-2-one

HCID 299328
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Basic information

CAS
13691-26-4
Standard SMILES
O=C1CCCN1c1ccc([N+](=O)[O-])cc1
InChIKey
YYYMDBUHBOEDTC-UHFFFAOYSA-N
Molecular formula
C10H10N2O3
Average molar mass
206.2 g/mol
Monoisotopic mass
206.06914219

Names & identifiers

Preferred name
1-(4-Nitrophenyl)pyrrolidin-2-one
IUPAC
1-(4-nitrophenyl)pyrrolidin-2-one
English name
1-(4-Nitrophenyl)-2-pyrrolidinone
Molecular formula
C10H10N2O3
Molecular weight
206.2

Names & synonyms

1-(4-nitrophenyl)pyrrolidin-2-one13691-26-41-(4-nitrophenyl)-2-pyrrolidinone2-Pyrrolidinone, 1-(4-nitrophenyl)-MFCD00138492MLS003106767NSC172147Oprea1_781619SCHEMBL77999N-(4-nitrophenyl)pyrrolidoneCHEMBL2135493DTXSID70305852
Show more names
TIMTEC-BB SBB0063881-(4-nitrophenyl)-2-pyrrolidone1-(4-Nitrophenyl)-2-pyrrolidinone,99+%
YYYMDBUHBOEDTC-UHFFFAOYSA-NALBB-023963SBB0063881-(4-nitro-phenyl)-pyrrolidin-2-oneAKOS001132602NSC-172147AC-26245SMR001469327

Database identifiers

CAS
13691-26-4
PubChem CID
299328
DTXSID
DTXSID70305852
ChEMBL
CHEMBL2135493
EC Number
129-422-4
Nikkaji
J2.244.227I

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
66.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
15

Physicochemical properties

Melting point
128 · 128-130 °C
Boiling point
345.04 °C · 345.04°C (rough estimate)
Density
1.2815 · 1.2815 (rough estimate)
refractive index
1.63 · 1.6300 (estimate)
storage temp.
2 · 2-8°C
pka
-3.84 · -3.84±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
safety_code
24/25
hazard_class
IRRITANT
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Suppliers28 total

杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
绍兴久孚新材料科技有限公司0575-87095566 18067860628 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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