CAS 29897-82-3 1-(Phenylmethyl)pyrrolidine (HCID 122501)

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Basic information

CAS: 29897-82-3
Standard SMILES: c1ccc(CN2CCCC2)cc1
InChIKey: CWEGCQIIDCZZED-UHFFFAOYSA-N
Molecular formula: C11H15N
Average molar mass: 161.24 g/mol
Monoisotopic mass: 161.12044948

Overview

structure given in first source

Names & identifiers

Preferred name: 1-(Phenylmethyl)pyrrolidine
IUPAC: 1-benzylpyrrolidine
English name: N-Benzylpyrrolidine
Molecular formula: C11H15N
Molecular weight: 161.24

Names & synonyms

1-Benzylpyrrolidine29897-82-31-(Phenylmethyl)pyrrolidineDTXSID30184009RefChem:75017DTXCID90106500249-936-3N-Benzylpyrrolidine1-BENZYL-PYRROLIDINEbenzylpyrrolidineMFCD00127807Pyrrolidine, 1-(phenylmethyl)-

Show more names

N-Benzylpyrrolidine,97%

1-(Benzyl)pyrrolidineN-benzyl-pyrrolidineCHEMBL2030631Pyrrolidine, 1-benzyl-EINECS 249-936-31-Benzylpyrrolidine #SCHEMBL13952pyrrolidin-1-ylmethyl benzene

Database identifiers

CAS: 29897-82-3
PubChem CID: 122501
DTXSID: DTXSID30184009
ChEMBL: CHEMBL2030631
EC Number: 249-936-3
Nikkaji: J286.985C

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 125.5 · 125.5-128.0 °C(Solv: water (7732-18-5))
Boiling point: 277.57 °C · 277.57°C (rough estimate)
Density: 0.965 · 0.9650
refractive index: 1.526 · 1.526-1.528
storage temp.: 2 · 2-8°C
pka: 1 · pK1: 9.51(+1) (25°C)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 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 (50%)

Safety data

hs_code: 2933998090
risk_code: 34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
safety_code: 45-36/37/39-25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313