CAS 6913-92-4 1-Benzyl-2,5-dihydropyrrole (HCID 561506)

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Basic information

CAS: 6913-92-4
Standard SMILES: C1=CCN(Cc2ccccc2)C1
InChIKey: LRFHKHHUKGZIGE-UHFFFAOYSA-N
Molecular formula: C11H13N
Average molar mass: 159.23 g/mol
Monoisotopic mass: 159.10479942

Names & identifiers

Preferred name: 1-Benzyl-2,5-dihydropyrrole
IUPAC: 1-benzyl-2,5-dihydropyrrole
English name: 1-Benzyl-2,5-dihydro-1H-pyrrole
Molecular formula: C11H13N
Molecular weight: 159.23

Names & synonyms

1-benzyl-2,5-dihydropyrroleRefChem:429779628-366-21-Benzyl-3-pyrroline6913-92-41-Benzyl-2,5-dihydro-1H-pyrroleMFCD00012324N-BENZYL-3-PYRROLINE1H-Pyrrole, 2,5-dihydro-1-(phenylmethyl)-l-benzyl-3-pyrrolineN-benzyl 3-pyrrolineMLS001074867

Show more names

BPL-3-pyrroLN-Bn pyrrolinN-BENZYLPYRROLINE1-Benzyl-3-pyrrolidon1-Benzyl-3-pyrroline 97%1-Benzyl-3-pyrroline, 98+%

BDBM7817CHEMBL223179SCHEMBL1639608DTXSID40340093HMS2232O07HMS3374C081-Benzyl-2,5-dihydro-1H-pyrrole #AKOS015840339

Database identifiers

CAS: 6913-92-4
PubChem CID: 561506
DTXSID: DTXSID40340093
ChEMBL: CHEMBL223179
EC Number: 628-366-2
Nikkaji: J265.564K

Properties

Computed structural properties

XLogP: 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: 148

Experimental & physicochemical properties

Solubility4.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Boiling point: 60 °C1 · 60 °C1 mm Hg(lit.)
Density: 0.837 g/mL · 0.837 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.542(lit.)
Flash point: 198 °F · 198 °F
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 8.95 · 8.95±0.50(Predicted)
form: Liquid
color: Colorless to pale yellow
Sensitive: Air Sensitive
BRN: 111101 · 111101
InChIKey: LRFHKHHUKGZIGE-UHFFFAOYSA-N
CAS DataBase Reference: 6913 · 6913-92-4(CAS DataBase Reference)
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

wgk: 3
ridadr: UN 3267 8/PG 2
hs_code: 29339900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45-20
hazard_class: 8
packing_group: III
Hazard statements: H314-H227-H318
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P210e-P260h-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310