1-Phenylpyrrolidine

HCID 77726

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Basic information

CAS: 4096-21-3
Standard SMILES: c1ccc(N2CCCC2)cc1
InChIKey: VDQQJMHXZCMNMU-UHFFFAOYSA-N
Molecular formula: C10H13N
Average molar mass: 147.22 g/mol
Monoisotopic mass: 147.10479942

Names & identifiers

Preferred name: 1-Phenylpyrrolidine
IUPAC: 1-phenylpyrrolidine
English name: 1-Phenylpyrrolidine
Molecular formula: C10H13N
Molecular weight: 147.22

Names & synonyms

1-Phenylpyrrolidine4096-21-3N-PhenylpyrrolidinePyrrolidine, 1-phenyl-EINECS 223-849-0NSC 53425DTXSID20193963RefChem:77012DTXCID60116454223-849-0InChI=1/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9HVDQQJMHXZCMNMU-UHFFFAOYSA-N

Show more names

1-Phenylpyrolidine1-PHENYLPYRRORIDINE1-PHENYL-PYRROLIDIN-3-OL1-PHENYLPYRROLIDINE, 98+%1-Phenylpyrrolidine USP/EP/BP1-phenylpyrrolidineN-PhenylpyrrolidineN-phenylpyrrolidine or 1-phenylpyrrolidine

1-phenyl-pyrrolidinephenylpyrrolidineMFCD00015897N-(phenyl)pyrrolidineFS-4701SY316756CS-0156106D70827

Database identifiers

CAS: 4096-21-3
PubChem CID: 77726
DTXSID: DTXSID20193963
ChEMBL: CHEMBL4469084
EC Number: 223-849-0
Nikkaji: J134.924D

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 110

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP3.56

Physicochemical properties

Melting point: 11 °C · 11°C
Boiling point: 133 · 133-134°C 19mm
Density: 1.018 · 1.0180
refractive index: 1.582 · 1.5820
Flash point: 133 · 133-134°C/19mm
storage temp.: Inert atmosphere,Room Temperature
pka: 5.68 · 5.68±0.40(Predicted)
Appearance: Colorless to light yellow Liquid
Water Solubility: Not miscible in water.
BRN: 117030 · 117030
CAS DataBase Reference: 4096 · 4096-21-3(CAS DataBase Reference)
NIST Chemistry Reference: N-Phenylpyrrolidine(4096-21-3)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H311
Precautionary statements: 280 h-P301+P310a-P312a-P321-P405-P501a · P280h-P301+P310a-P312a-P321-P405-P501a
Risk Statements: 21 · 21/22
Safety Statements: 28 · 28-36/37
RIDADR: 2810 · 2810
PackingGroup: III
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 5 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 CategoriesSkin Irrit. 2 (20%)

Safety data

ridadr: 2810
hs_code: 2933998090
risk_code: 21/22
Signal word: Warning
Symbol(GHS): GHS06
safety_code: 28-36/37
packing_group: III
Hazard statements: H301-H311
Precautionary statements: P280h-P301+P310a-P312a-P321-P405-P501a

Chemistry & industry

Applications

Uses1-Phenylpyrrolidine are used as flooding intestinal coccidiosis, flooding Xiao NET intermediate.It can be used in agrochemical, pharmaceutical and dyestuff field.