CAS 51980-54-2 4-(1-Pyrrolidinyl)benzaldehyde (HCID 104037)

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Basic information

CAS: 51980-54-2
Standard SMILES: O=Cc1ccc(N2CCCC2)cc1
InChIKey: DATXHLPRESKQJK-UHFFFAOYSA-N
Molecular formula: C11H13NO
Average molar mass: 175.23 g/mol
Monoisotopic mass: 175.09971404

Names & identifiers

Preferred name: 4-(1-Pyrrolidinyl)benzaldehyde
IUPAC: 4-pyrrolidin-1-ylbenzaldehyde
English name: 4-(1-PYRROLIDINO)BENZALDEHYDE
Molecular formula: C11H13NO
Molecular weight: 175.23

Names & synonyms

51980-54-24-(1-Pyrrolidinyl)benzaldehydeEINECS 257-570-0DTXSID40199942RefChem:510415DTXCID00122433257-570-04-(pyrrolidin-1-yl)benzaldehyde4-(1-Pyrrolidino)benzaldehyde4-pyrrolidin-1-ylbenzaldehyde1-(4-Formylphenyl)pyrrolidineBenzaldehyde, 4-(1-pyrrolidinyl)-

Show more names

AKOS B022024ART-CHEM-BB B022024TIMTEC-BB SBB0071414-bicyclo[3.2.1]octanone4-Pyrrolizinobenzaldehydep-PyrrolidinobenzaldehydeN-(P-Formylphenyl)pyrrolidine

MFCD000154694-pyrrolidinobenzaldehyde4-pyrrolidinylbenzaldehydep-pyrrolidinylbenzaldehyde4-PyrrolidinnobenzaldehydeSCHEMBL2537324H76K4T6QBCHEMBL4572394

Database identifiers

CAS: 51980-54-2
PubChem CID: 104037
DTXSID: DTXSID40199942
ChEMBL: CHEMBL4572394
UNII: 4H76K4T6QB
EC Number: 257-570-0
Nikkaji: J279.403I

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 85 °C · 85 °C
Boiling point: 329.4 · 329.4±25.0 °C(Predicted)
Density: 1.125 · 1.125±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 5.68 · 5.68±0.20(Predicted)
color: Light yellow to Brown to Dark green
Sensitive: Air Sensitive
BRN: 135279 · 135279
InChI: 1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2
InChIKey: DATXHLPRESKQJK-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(cc1)N2CCCC2
CAS DataBase Reference: 51980 · 51980-54-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.