1-((2-Chloro-6-fluorophenyl)methyl)piperazine

HCID 735737CAS 215655-20-2

Substructure search Find similar structures

Basic information

Standard SMILES: Fc1cccc(Cl)c1CN1CCNCC1
InChIKey: PBJVZHBDDDMHIT-UHFFFAOYSA-N
Molecular formula: C11H14ClFN2
Average molar mass: 228.69 g/mol
Monoisotopic mass: 228.08295435

Names & identifiers

Preferred name: 1-((2-Chloro-6-fluorophenyl)methyl)piperazine
IUPAC: 1-[(2-chloro-6-fluorophenyl)methyl]piperazine
English name: 1-(2-Chloro-6-fluorobenzyl)piperazine
Molecular formula: C11H14ClFN2
Molecular weight: 228.69

Names & synonyms

1-[(2-chloro-6-fluorophenyl)methyl]piperazine1-((2-Chloro-6-fluorophenyl)methyl)piperazineRefChem:418296624-892-11-(2-Chloro-6-fluorobenzyl)piperazine215655-20-2Piperazine,1-[(2-chloro-6-fluorophenyl)methyl]-MFCD008166051-(2-chloro-6-fluoro-benzyl)piperazine1-(2-Chloro-6-fluoro-benzyl)-piperazineCHEMBL20112721-[(2-chloro-6-fluoro-phenyl)methyl]piperazine

Show more names

AKOS B020144BUTTPARK 33\08-78ART-CHEM-BB B0201441-(2-Chloro-6-fluoro-benzyl)-piper1-(2-Chloro-6-fluorobenzyl)piperazine97%1-(2-Chloro-6-fluorobenzyl)piperazine 97%1-(2-CHLORO-6-FLUORO-BENZYL)-PIPERAZINE >98%1-[(2-bromo-6-fluorophenyl)methyl]piperazine

[(2-chloro-6-fluorophenyl)methyl]piperazineSDCCGMLS-0065833.P001SCHEMBL209940SCHEMBL9180641-(2-CHLORO-6-FLUOROBENZYL) PIPERAZINE HCLSCHEMBL27606930DTXSID80352817PBJVZHBDDDMHIT-UHFFFAOYSA-N

Database identifiers

CAS: 215655-20-2
PubChem CID: 735737
DTXSID: DTXSID80352817
ChEMBL: CHEMBL2011272
EC Number: 624-892-1
Nikkaji: J2.315.341F

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 197

Physicochemical properties

Boiling point: 145 °C · 145 °C
Density: 1.202 g/mL · 1.202 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5470(lit.)
Flash point: 230 °F · >230 °F
pka: 9.01 · 9.01±0.10(Predicted)
InChI: 1S/C11H14ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2
InChIKey: PBJVZHBDDDMHIT-UHFFFAOYSA-N
SMILES: Fc1cccc(Cl)c1CN2CCNCC2
CAS DataBase Reference: 215655 · 215655-20-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: C
Risk Statements: 36 · 36/37/38-34-20/21/22
Safety Statements: 26 · 26-36/37/39-24/25-22
WGK Germany: 3 · 3
Hazard Note: Corrosive
HS Code: 29339900 · 29339900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (13.6%): 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (13.6%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29339900
risk_code: 36/37/38-34-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-24/25-22
Storage Class: 10 - Combustible liquids
Hazard statements: H319
Precautionary statements: P305+P351+P338